4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C34H31N3O4S3 — CID 24766744

About 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 24766744) has the molecular formula C34H31N3O4S3 and a molecular weight of 641.84 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 24766744
• Molecular Formula: C34H31N3O4S3
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.15
• IUPAC Name: 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1=CS/C(=c2/s/c(=C\c3cccc[n+]3C)n(-c3ccc(C)cc3)c2=O)N1c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C27H24N3OS2.C7H8O3S/c1-19-12-14-22(15-13-19)30-24(17-23-11-7-8-16-28(23)3)33-25(26(30)31)27-29(20(2)18-32-27)21-9-5-4-6-10-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b27-25+
• InChIKey: HHEBLGKAQASALS-RWWUOWAYSA-M
• XLogP: 4.94
• TPSA: 86.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 24766744) is 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CC1=CS/C(=c2/s/c(=C\c3cccc[n+]3C)n(-c3ccc(C)cc3)c2=O)N1c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is HHEBLGKAQASALS-RWWUOWAYSA-M. The full InChI is InChI=1S/C27H24N3OS2.C7H8O3S/c1-19-12-14-22(15-13-19)30-24(17-23-11-7-8-16-28(23)3)33-25(26(30)31)27-29(20(2)18-32-27)21-9-5-4-6-10-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b27-25+;.

What are the key properties of 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 641.84 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;(2Z,5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 24766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).