4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one

C25H22N2O4S4 — CID 10745080

About 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one

4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one (PubChem CID 10745080) has the molecular formula C25H22N2O4S4 and a molecular weight of 542.73 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one
• PubChem CID: 10745080
• Molecular Formula: C25H22N2O4S4
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.05
• IUPAC Name: 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one
• SMILES: CSC1=[N+](c2ccccc2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C18H15N2OS3.C7H8O3S/c1-19-13-10-6-7-11-14(13)23-17(19)15-16(21)20(18(22-2)24-15)12-8-4-3-5-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15+
• InChIKey: AZKXDHWHBBFOJB-INTLEYBYSA-M
• XLogP: 5.63
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one?

The IUPAC name of 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one (CID 10745080) is 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one.

What is the SMILES notation for 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one?

The canonical SMILES for 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one is CSC1=[N+](c2ccccc2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one?

The InChIKey is AZKXDHWHBBFOJB-INTLEYBYSA-M. The full InChI is InChI=1S/C18H15N2OS3.C7H8O3S/c1-19-13-10-6-7-11-14(13)23-17(19)15-16(21)20(18(22-2)24-15)12-8-4-3-5-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15+;.

What are the key properties of 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one?

4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one has a molecular weight of 542.73 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 10745080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).