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

• ChemBase ID: 36619
• Molecular Formular: C12H9ClN2O4S2
• Molecular Mass: 344.79386
• Monoisotopic Mass: 343.96922646
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1Cl)S
• Canonical SMILES: OC(=O)c1cc(NC(=O)CC2SC(=NC2=O)S)c(cc1)Cl
• InChI: InChI=1S/C12H9ClN2O4S2/c13-6-2-1-5(11(18)19)3-7(6)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: IRZZQHYHTJYOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027894
• PubChem SID: 160999926
• PubChem CID: 25220302

CALCULATED PROPERTIES

• Acid pKa: 3.9339464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4797796
• LogD (pH = 7.4): -1.9668233
• Log P: 2.2261326
• Molar Refractivity: 82.8559 cm^3
• Polarizability: 31.375357 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