2-benzenesulfonamido-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117384
• Molecular Formular: C10H8N2O4S2
• Molecular Mass: 284.31152
• Monoisotopic Mass: 283.99254875
• SMILES: S(=O)(=O)(Nc1nc(cs1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1csc(n1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H8N2O4S2/c13-9(14)8-6-17-10(11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: FMZKHTLBYJROKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-benzenesulfonamido-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(phenylsulfonyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564956
• PubChem SID: 162089634
• PubChem CID: 28858343

CALCULATED PROPERTIES

• Acid pKa: 3.167572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48094946
• LogD (pH = 7.4): -2.1600327
• Log P: 1.8473871
• Molar Refractivity: 64.4561 cm^3
• Polarizability: 25.503765 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.226

Product Information

• Purity: 95+%