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

C28H27N3O4S3 — CID 24766632

About 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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-methyl-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 24766632) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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-methyl-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: 24766632
• Molecular Formula: C28H27N3O4S3
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.12
• IUPAC Name: 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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(C)c2=O)N1c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C21H20N3OS2.C7H8O3S/c1-15-14-26-21(24(15)16-9-5-4-6-10-16)19-20(25)23(3)18(27-19)13-17-11-7-8-12-22(17)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b21-19+
• InChIKey: OHIGBWXGILMPMC-UXJRWBAGSA-M
• XLogP: 3.18
• TPSA: 86.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	3.18
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-methyl-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-methyl-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 24766632) is 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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-methyl-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-methyl-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(C)c2=O)N1c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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 OHIGBWXGILMPMC-UXJRWBAGSA-M. The full InChI is InChI=1S/C21H20N3OS2.C7H8O3S/c1-15-14-26-21(24(15)16-9-5-4-6-10-16)19-20(25)23(3)18(27-19)13-17-11-7-8-12-22(17)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b21-19+;.

What are the key properties of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-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-methyl-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 565.74 g/mol, XLogP of 3.18, 3 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-methyl-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 24766632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).