2-[2-(4-chlorobenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 59925
• Molecular Formular: C11H9ClN2O4S2
• Molecular Mass: 332.78316
• Monoisotopic Mass: 331.96922646
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)O)cs1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O4S2/c12-7-1-3-9(4-2-7)20(17,18)14-11-13-8(6-19-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
• InChIKey: VYKNVTMKXLMFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorobenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorobenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-{[(4-Chlorophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetic acid; 2-(2-(4-chlorophenylsulfonamido)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09749772
• PubChem SID: 162064688
• PubChem CID: 16394953

CALCULATED PROPERTIES

• Acid pKa: 3.1949253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12730901
• LogD (pH = 7.4): -1.5776892
• Log P: 2.4315972
• Molar Refractivity: 73.3123 cm^3
• Polarizability: 29.289043 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false