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

C32H29N3O4S3 — CID 11039373

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

(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 11039373) has the molecular formula C32H29N3O4S3 and a molecular weight of 615.80 g/mol. Its IUPAC name is (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• PubChem CID: 11039373
• Molecular Formula: C32H29N3O4S3
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.13
• IUPAC Name: (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• SMILES: CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C25H22N3OS2.C7H8O3S/c1-26-15-9-8-12-19(26)16-22-28(17-18-10-4-3-5-11-18)24(29)23(31-22)25-27(2)20-13-6-7-14-21(20)30-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23+
• InChIKey: OOKWXEIJYBZOSM-PHEASTCWSA-M
• XLogP: 3.82
• TPSA: 86.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	3.82
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 (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

The IUPAC name of (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 11039373) is (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

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

The canonical SMILES for (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is OOKWXEIJYBZOSM-PHEASTCWSA-M. The full InChI is InChI=1S/C25H22N3OS2.C7H8O3S/c1-26-15-9-8-12-19(26)16-22-28(17-18-10-4-3-5-11-18)24(29)23(31-22)25-27(2)20-13-6-7-14-21(20)30-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23+;.

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

(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 615.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 11039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).