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

• ChemBase ID: 31505
• Molecular Formular: C12H9ClN2O3S
• Molecular Mass: 296.72946
• Monoisotopic Mass: 296.00224084
• SMILES: c1(NC(=O)c2ccc(cc2)Cl)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
• InChIKey: DDKSZHVERDDFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(4-Chloro-benzoylamino)-thiazol-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD00829319
• PubChem SID: 160994812
• PubChem CID: 677042

CALCULATED PROPERTIES

• Acid pKa: 3.4567983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0024711
• LogD (pH = 7.4): -0.3558914
• Log P: 3.0358167
• Molar Refractivity: 72.0136 cm^3
• Polarizability: 26.948257 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false