2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 72085
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c1(nc(cs1)c1ccc(cc1)Cl)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10Cl2N2OS/c1-7(13)11(17)16-12-15-10(6-18-12)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,16,17)
• InChIKey: YZUFNXGNDNBHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

Database IDs

• PubChem SID: 162103975
• PubChem CID: 71299942

CALCULATED PROPERTIES

• Acid pKa: 10.55936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2972236
• LogD (pH = 7.4): 4.2969418
• Log P: 4.2972274
• Molar Refractivity: 74.4188 cm^3
• Polarizability: 29.505108 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT