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

• ChemBase ID: 72103
• Molecular Formular: C12H9Cl3N2OS
• Molecular Mass: 335.63666
• Monoisotopic Mass: 333.95011696
• SMILES: c1(nc(cs1)c1cc(c(cc1)Cl)Cl)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H9Cl3N2OS/c1-6(13)11(18)17-12-16-10(5-19-12)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H,16,17,18)
• InChIKey: MJBJYHZUSMJJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide; 2-Chloro-N-[4-(3,4-dichloro-phenyl)-thiazol-2-yl]-propionamide

Database IDs

• MDL Number: MFCD03964624
• PubChem SID: 162037285
• PubChem CID: 3845984

CALCULATED PROPERTIES

• Acid pKa: 10.559223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9012685
• LogD (pH = 7.4): 4.900986
• Log P: 4.9012723
• Molar Refractivity: 79.2236 cm^3
• Polarizability: 31.46044 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.955

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%