2-(4-methoxybenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 122569
• Molecular Formular: C15H12N2O5S2
• Molecular Mass: 364.39618
• Monoisotopic Mass: 364.01876349
• SMILES: S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H12N2O5S2/c1-22-10-3-5-11(6-4-10)24(20,21)17-15-16-12-7-2-9(14(18)19)8-13(12)23-15/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: NAMGURZUPAOOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(4-methoxyphenylsulfonamido)benzo[d]thiazole-6-carboxylic acid

Database IDs

• PubChem SID: 162216922
• PubChem CID: 16424049

CALCULATED PROPERTIES

• Acid pKa: 3.8629572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1252853
• LogD (pH = 7.4): -0.98437166
• Log P: 2.7852986
• Molar Refractivity: 87.1536 cm^3
• Polarizability: 35.410362 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true