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

• ChemBase ID: 59924
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)O)cs1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O4S2/c1-8-2-4-10(5-3-8)20(17,18)14-12-13-9(7-19-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AYKJIFPXBJZYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049642
• PubChem SID: 162064687
• PubChem CID: 10267678

CALCULATED PROPERTIES

• Polarizability: 29.07347 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.317571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15491949
• LogD (pH = 7.4): -1.6218536
• Log P: 2.3409739
• Molar Refractivity: 73.5487 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%