(5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C78H74ClN9O9S13 — CID 91523648

About (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

(5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 91523648) has the molecular formula C78H74ClN9O9S13 and a molecular weight of 1733.83 g/mol. Its IUPAC name is (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 91523648
• Molecular Formula: C78H74ClN9O9S13
• Molecular Weight: 1733.83 g/mol
• Exact Mass: 1731.17
• IUPAC Name: (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: C=CCn1c(=O)/c(=C/C=C2\Sc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)s/c1=C1\SC(=S)N(C)C1=O.CCN1/C(=C\C(C)=c2\s/c(=C3\SC(=S)N(C)C3=O)n(CC)c2=O)Sc2ccc(Cl)cc21.CCN1/C(=C\C(C)=c2\s/c(=C3\SC(=S)N(c4ccccc4)C3=O)n(CC)c2=O)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C29H27N3O5S5.C28H27N3O2S4.C21H20ClN3O2S4/c1-3-15-32-26(33)23(40-28(32)25-27(34)30(2)29(38)41-25)13-14-24-31(16-7-8-17-42(35,36)37)21-18-20(11-12-22(21)39-24)19-9-5-4-6-10-19;1-6-29-20-13-16(3)17(4)14-21(20)35-22(29)15-18(5)23-25(32)30(7-2)27(36-23)24-26(33)31(28(34)37-24)19-11-9-8-10-12-19;1-5-24-13-10-12(22)7-8-14(13)29-15(24)9-11(3)16-19(27)25(6-2)20(30-16)17-18(26)23(4)21(28)31-17/h3-6,9-14,18H,1,7-8,15-17H2,2H3,(H,35,36,37);8-15H,6-7H2,1-5H3;7-10H,5-6H2,1-4H3/b23-13-,24-14-,28-25-;22-15+,23-18+,27-24-;15-9+,16-11+,20-17-
• InChIKey: OCZNKIMFIJUSPT-RMWSUXHKSA-N
• XLogP: 13.45
• TPSA: 191.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.83
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 91523648) is (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is C=CCn1c(=O)/c(=C/C=C2\Sc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)s/c1=C1\SC(=S)N(C)C1=O.CCN1/C(=C\C(C)=c2\s/c(=C3\SC(=S)N(C)C3=O)n(CC)c2=O)Sc2ccc(Cl)cc21.CCN1/C(=C\C(C)=c2\s/c(=C3\SC(=S)N(c4ccccc4)C3=O)n(CC)c2=O)Sc2cc(C)c(C)cc21.

What is the InChIKey of (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is OCZNKIMFIJUSPT-RMWSUXHKSA-N. The full InChI is InChI=1S/C29H27N3O5S5.C28H27N3O2S4.C21H20ClN3O2S4/c1-3-15-32-26(33)23(40-28(32)25-27(34)30(2)29(38)41-25)13-14-24-31(16-7-8-17-42(35,36)37)21-18-20(11-12-22(21)39-24)19-9-5-4-6-10-19;1-6-29-20-13-16(3)17(4)14-21(20)35-22(29)15-18(5)23-25(32)30(7-2)27(36-23)24-26(33)31(28(34)37-24)19-11-9-8-10-12-19;1-5-24-13-10-12(22)7-8-14(13)29-15(24)9-11(3)16-19(27)25(6-2)20(30-16)17-18(26)23(4)21(28)31-17/h3-6,9-14,18H,1,7-8,15-17H2,2H3,(H,35,36,37);8-15H,6-7H2,1-5H3;7-10H,5-6H2,1-4H3/b23-13-,24-14-,28-25-;22-15+,23-18+,27-24-;15-9+,16-11+,20-17-.

What are the key properties of (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

(5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 1733.83 g/mol, XLogP of 13.45, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5E)-5-[(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one;4-[(2Z)-2-[(2Z)-2-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91523648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).