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ZINC Item

Suppliers, Protomers, & Similar Substances

6878574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-chloro-3-methyl-benzothiazol-2-ylidene)-2-(1,3-dimethyl-5-oxo-pyrazol-4-ylidene)-3-ethyl-thiazo 5-(5-chloro-3-methyl-benzothiazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	-0.84	-12.86	0	6	0	61	420.947	1	↓ MOL2 SDF SMILES Flexibase

6878575

Analogs

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Popular Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one 2-[1-(4-chlorophenyl)-3-methyl-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	-0.22	-13.77	0	7	0	71	513.044	3	↓ MOL2 SDF SMILES Flexibase

6878579

Analogs

4109322

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Popular Name: 3-ethyl-5-(5-methoxy-3-methyl-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)- 3-ethyl-5-(5-methoxy-3-methyl-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	10.76	-17.08	0	7	0	71	478.599	3	↓ MOL2 SDF SMILES Flexibase

6878582

Analogs

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Popular Name: 2-(1,3-dimethyl-5-oxo-2-thioxo-imidazolidin-4-ylidene)-3-ethyl-5-(5-methoxy-3-methyl-benzothiazol-2- 2-(1,3-dimethyl-5-oxo-2-thioxo-i…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	-1.75	-12.84	0	7	0	63	448.595	2	↓ MOL2 SDF SMILES Flexibase

6878584

Analogs

33908602
4255377

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one 2-[1-(4-chlorophenyl)-3-methyl-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	-0.23	-13.13	0	6	0	61	483.018	2	↓ MOL2 SDF SMILES Flexibase

6878588

Analogs

33907824
33907828

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Popular Name: 3-ethyl-5-(3-methylbenzothiazol-2-ylidene)-2-[3-methyl-1-(3-nitrophenyl)-5-oxo-pyrazol-4-ylidene]-th 3-ethyl-5-(3-methylbenzothiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	12.33	-16.14	0	9	0	108	493.57	3	↓ MOL2 SDF SMILES Flexibase

6878589

Analogs

13136320
33907826
4109324

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Popular Name: 3-ethyl-5-(3-methylbenzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)-thiazolidin 3-ethyl-5-(3-methylbenzothiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	-0.08	-15.36	0	6	0	61	448.573	2	↓ MOL2 SDF SMILES Flexibase

6878590

Analogs

33907825

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Popular Name: ethyl {4-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl}acetate ethyl {4-[3-ethyl-5-(3-methyl-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	13.5	-19.07	0	8	0	88	520.636	6	↓ MOL2 SDF SMILES Flexibase

31622946

Analogs

33953819
34579483
34825886
34825887
34825888

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Popular Name: 3-ethyl-2-[(Z,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methyl-prop-1-enyl]-1,3-benzothiazol-3-iu 3-ethyl-2-[(Z,3E)-3-(3-ethyl-1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	14.21	-25.12	0	2	1	9	379.574	4	↓ MOL2 SDF SMILES Flexibase

45415720

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[(5-morpholino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-o (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	14.55	-17.19	1	8	0	100	490.614	6	↓ MOL2 SDF SMILES Flexibase

45415722

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[(5-morpholino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-o (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	14.55	-17.22	1	8	0	100	490.614	6	↓ MOL2 SDF SMILES Flexibase

45415766

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[4-cyclopropyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfany (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	12.97	-16.82	1	6	0	87	451.602	6	↓ MOL2 SDF SMILES Flexibase

45415768

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[4-cyclopropyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfany (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	12.97	-16.77	1	6	0	87	451.602	6	↓ MOL2 SDF SMILES Flexibase

17991538

Analogs

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Popular Name: (E,4Z)-N-(3-methoxyphenyl)-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-en-1-imine (E,4Z)-N-(3-methoxyphenyl)-4-(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	9.91	-12.28	0	3	0	27	322.433	4	↓ MOL2 SDF SMILES Flexibase

17994935

Analogs

39118877

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)butan-2-one (1Z)-1-(3-ethyl-5-methyl-1,3-ben…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	9.26	-9.48	0	2	0	22	247.363	3	↓ MOL2 SDF SMILES Flexibase

20362922

Analogs

4058910

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Popular Name: (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (Z)-3-(2,4-dichlorophenyl)-3-hyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.68	10.72	-8.61	1	3	0	57	415.223	3	↓ MOL2 SDF SMILES Flexibase

21533081

Analogs

23544630
23544633
23544749
23544752
23587022

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Popular Name: (2E)-4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-butan (2E)-4-[1-(3-chlorophenyl)tetraz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	11.29	-13.95	0	7	0	89	440.941	5	↓ MOL2 SDF SMILES Flexibase

21542082

Analogs

23544630
23544633
23544749
23544752
23587022

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-b (2Z)-4-[1-(2,6-dimethylphenyl)te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	11.7	-14.3	0	7	0	89	434.55	5	↓ MOL2 SDF SMILES Flexibase

21545905

Analogs

23648710
23648712
36228952
36228955

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3 (2E)-4-[[5-(2-ethoxyphenyl)-1,3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	8.06	-16.94	0	7	0	94	450.545	7	↓ MOL2 SDF SMILES Flexibase

12535816

Analogs

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Popular Name: (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-oxo-butanen (2E)-2-(3H-1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.86	-13.75	1	5	0	74	414.462	5	↓ MOL2 SDF SMILES Flexibase

12538156

Analogs

12538158

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-oxo-pentanenitril (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	9.92	-12.42	1	7	0	100	398.517	5	↓ MOL2 SDF SMILES Flexibase

12538158

Analogs

12538156

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-oxo-pentanenitril (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	9.92	-12.42	1	7	0	100	398.517	5	↓ MOL2 SDF SMILES Flexibase

12539072

Analogs

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Popular Name: (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-(2-oxochromen-7-yl)oxy-butanenitrile (2E)-2-(3-methyl-1,3-benzothiazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	12.15	-21.43	0	6	0	85	390.42	4	↓ MOL2 SDF SMILES Flexibase

12539310

Analogs

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Popular Name: (2E)-4-(2-methoxy-5-nitro-phenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-butanenitrile (2E)-4-(2-methoxy-5-nitro-phenox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	11.11	-16.08	0	8	0	110	397.412	6	↓ MOL2 SDF SMILES Flexibase

13012996

Analogs

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Popular Name: (2E)-2-(5-chloro-3H-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxo-buta (2E)-2-(5-chloro-3H-1,3-benzothi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	10.04	-14.72	1	6	0	87	363.855	4	↓ MOL2 SDF SMILES Flexibase

13127803

Analogs

39118915

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-(1-piperidyl)propanenitrile (2Z)-2-(3H-1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.22	-8.95	1	4	0	60	285.372	1	↓ MOL2 SDF SMILES Flexibase

13128726

Analogs

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Popular Name: (2E)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-butanenitrile (2E)-4-(3,4-dihydro-2H-quinolin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	10.19	-12.51	0	4	0	49	361.47	3	↓ MOL2 SDF SMILES Flexibase

37077318

Analogs

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Popular Name: [(3E)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxo-propyl] [(3E)-3-cyano-3-(3-methyl-1,3-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	13.42	-15.64	0	5	0	72	430.938	7	↓ MOL2 SDF SMILES Flexibase

23930026

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-ox (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	11.05	-15.8	1	7	0	101	409.496	5	↓ MOL2 SDF SMILES Flexibase

23930030

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-ox (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	11.05	-15.83	1	7	0	101	409.496	5	↓ MOL2 SDF SMILES Flexibase

23930058

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(o-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-penta (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	8.5	-12.45	1	6	0	96	420.519	5	↓ MOL2 SDF SMILES Flexibase

23930062

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(o-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-penta (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	8.5	-12.46	1	6	0	96	420.519	5	↓ MOL2 SDF SMILES Flexibase

23930213

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl] (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	5.92	-14.07	1	8	0	114	466.544	7	↓ MOL2 SDF SMILES Flexibase

23930218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl] (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	5.92	-14.04	1	8	0	114	466.544	7	↓ MOL2 SDF SMILES Flexibase

23931940

Analogs

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Popular Name: (2E,4R)-4-[[5-(allylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-p (2E,4R)-4-[[5-(allylamino)-1,3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	8.7	-13.8	2	6	0	94	401.542	7	↓ MOL2 SDF SMILES Flexibase

23931944

Analogs

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Popular Name: (2E,4S)-4-[[5-(allylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-p (2E,4S)-4-[[5-(allylamino)-1,3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	8.7	-13.79	2	6	0	94	401.542	7	↓ MOL2 SDF SMILES Flexibase

23932307

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-pentane (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	13.95	-14.53	1	6	0	87	419.535	5	↓ MOL2 SDF SMILES Flexibase

23932310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-pentane (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	13.94	-14.51	1	6	0	87	419.535	5	↓ MOL2 SDF SMILES Flexibase

23933217

Analogs

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Popular Name: (2E,4S)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[3-(3-methoxypropyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-ox (2E,4S)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	12.14	-14.45	1	7	0	101	478.599	8	↓ MOL2 SDF SMILES Flexibase

23933220

Analogs

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Popular Name: (2E,4R)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[3-(3-methoxypropyl)-4-oxo-quinazolin-2-yl]sulfanyl-3-ox (2E,4R)-2-(3H-1,3-benzothiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	12.13	-14.45	1	7	0	101	478.599	8	↓ MOL2 SDF SMILES Flexibase

13424223

Analogs

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Popular Name: (5E)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-thioxo-thiazolidin-4-one (5E)-5-(5-methoxy-3-methyl-1,3-b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	6.94	-12.66	0	4	0	36	324.452	1	↓ MOL2 SDF SMILES Flexibase

13425396

Analogs

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Popular Name: 3-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1 3-[2-[(Z)-(3-ethyl-5-methyl-1,3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.66	10.57	-44.3	0	5	0	66	446.619	6	↓ MOL2 SDF SMILES Flexibase

13425397

Analogs

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Popular Name: 3-[2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane- 3-[2-[(Z)-(3-ethyl-5-methoxy-1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.05	9.19	-45.64	0	6	0	75	462.618	7	↓ MOL2 SDF SMILES Flexibase

13425468

Analogs

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Popular Name: (2Z,5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(6-quinolylimino)thiazolidin-4-one (2Z,5Z)-3-butyl-5-(3-methyl-1,3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.95	13.36	-10.97	0	5	0	52	446.601	4	↓ MOL2 SDF SMILES Flexibase

13426753

Analogs

33986095
4123895

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-pentyl-quinolin-1-ium 2-[(E)-(3-ethyl-1,3-benzothiazol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	15.71	-24.28	0	2	1	9	375.561	6	↓ MOL2 SDF SMILES Flexibase

13426754

Analogs

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Popular Name: 1-ethyl-6-methoxy-2-[(E)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium 1-ethyl-6-methoxy-2-[(E)-(5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	11.23	-25.93	0	4	1	27	379.505	4	↓ MOL2 SDF SMILES Flexibase

13426756

Analogs

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Popular Name: 3-[2-[(Z)-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sul 3-[2-[(Z)-(3,6-dimethyl-1,3-benz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.03	9.73	-45.11	0	5	0	66	432.592	5	↓ MOL2 SDF SMILES Flexibase

13426758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfoni 3-[2-[(Z)-(3-methyl-1,3-benzothi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.46	9.06	-45.53	0	5	0	66	418.565	5	↓ MOL2 SDF SMILES Flexibase

13426762

Analogs

31362744

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]ethanol 2-[(2Z)-2-[(1-ethyl-6-methyl-qui…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	10.58	-24.46	1	3	1	29	363.506	4	↓ MOL2 SDF SMILES Flexibase

13426764

Analogs

34855306

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2Z)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-3-pentyl-1,3-benzothiazol-6-yl]acetamide N-[(2Z)-2-[(1-ethyl-6-methyl-qui…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	15.03	-28.45	1	4	1	38	446.64	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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