2-chloro-5-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid

• ChemBase ID: 36618
• Molecular Formular: C12H9ClN2O4S2
• Molecular Mass: 344.79386
• Monoisotopic Mass: 343.96922646
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)c(cc1)Cl)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C12H9ClN2O4S2/c13-7-2-1-5(3-6(7)11(18)19)14-9(16)4-8-10(17)15-12(20)21-8/h1-3,8H,4H2,(H,14,16)(H,18,19)(H,15,17,20)
• InChIKey: DTZXVLKDWMJBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamido]benzoic acid
• Synonyms: 2-Chloro-5-{[(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD12027893
• PubChem SID: 160999925
• PubChem CID: 25220301

CALCULATED PROPERTIES

• Acid pKa: 2.9053078
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4566664
• LogD (pH = 7.4): -2.2557304
• Log P: 2.2261326
• Molar Refractivity: 82.8559 cm^3
• Polarizability: 31.375175 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false