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

C26H24N2O4S4 — CID 10929739

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

(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate (PubChem CID 10929739) has the molecular formula C26H24N2O4S4 and a molecular weight of 556.76 g/mol. Its IUPAC name is (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
• PubChem CID: 10929739
• Molecular Formula: C26H24N2O4S4
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.06
• IUPAC Name: (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
• SMILES: CSC1=[N+](Cc2ccccc2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C19H17N2OS3.C7H8O3S/c1-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23-2)25-16)12-13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16+
• InChIKey: AEFNGZPWRVEQHQ-HYNBPGMHSA-M
• XLogP: 5.50
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	5.50
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 (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate?

The IUPAC name of (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate (CID 10929739) is (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate.

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

The canonical SMILES for (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate is CSC1=[N+](Cc2ccccc2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is AEFNGZPWRVEQHQ-HYNBPGMHSA-M. The full InChI is InChI=1S/C19H17N2OS3.C7H8O3S/c1-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23-2)25-16)12-13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16+;.

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

(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate has a molecular weight of 556.76 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10929739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).