2-{2-[(4-methanesulfonylphenyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 117327
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: S(=O)(=O)(c1ccc(Nc2nc(CC(=O)O)cs2)cc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S2/c1-20(17,18)10-4-2-8(3-5-10)13-12-14-9(7-19-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: JBEUOFCVPXTAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methanesulfonylphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-methanesulfonylphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: (2-{[4-(methylsulfonyl)phenyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11986879
• PubChem SID: 162089404
• PubChem CID: 33679339

CALCULATED PROPERTIES

• Acid pKa: 4.0332537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.071691714
• LogD (pH = 7.4): -1.6346434
• Log P: 1.2259353
• Molar Refractivity: 74.1651 cm^3
• Polarizability: 29.142485 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.145

Product Information

• Purity: 95+%