2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate

C28H17ClN3O4S3- — CID 140650082

About 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate

2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 140650082) has the molecular formula C28H17ClN3O4S3- and a molecular weight of 591.12 g/mol. Its IUPAC name is 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

• Compound Name: 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
• PubChem CID: 140650082
• Molecular Formula: C28H17ClN3O4S3-
• Molecular Weight: 591.12 g/mol
• Exact Mass: 590.01
• IUPAC Name: 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6ccc(Cl)cc6)cc5)sc4c3)sc2c1S(=O)(=O)[O-]
• InChI: InChI=1S/C28H18ClN3O4S3/c1-15-2-12-22-24(25(15)39(34,35)36)38-28(32-22)18-7-13-21-23(14-18)37-27(31-21)17-5-10-20(11-6-17)30-26(33)16-3-8-19(29)9-4-16/h2-14H,1H3,(H,30,33)(H,34,35,36)/p-1
• InChIKey: YYYFAXTWXNQEFZ-UHFFFAOYSA-M
• XLogP: 7.36
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.12
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The IUPAC name of 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 140650082) is 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate.

What is the SMILES notation for 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The canonical SMILES for 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate is Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6ccc(Cl)cc6)cc5)sc4c3)sc2c1S(=O)(=O)[O-].

What is the InChIKey of 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The InChIKey is YYYFAXTWXNQEFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H18ClN3O4S3/c1-15-2-12-22-24(25(15)39(34,35)36)38-28(32-22)18-7-13-21-23(14-18)37-27(31-21)17-5-10-20(11-6-17)30-26(33)16-3-8-19(29)9-4-16/h2-14H,1H3,(H,30,33)(H,34,35,36)/p-1.

What are the key properties of 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate?

2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 591.12 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 140650082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).