N-[bis(2-chlorophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 229379
• Molecular Formular: C17H11Cl3N2OS
• Molecular Mass: 397.70604
• Monoisotopic Mass: 395.96576702
• SMILES: c1(c(sc(n1)NC(=O)CCl)c1c(Cl)cccc1)c1c(Cl)cccc1
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C17H11Cl3N2OS/c18-9-14(23)21-17-22-15(10-5-1-3-7-12(10)19)16(24-17)11-6-2-4-8-13(11)20/h1-8H,9H2,(H,21,22,23)
• InChIKey: ZGOJJMYIKCZHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(2-chlorophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[bis(2-chlorophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-[4,5-Bis-(2-chloro-phenyl)-thiazol-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03655003
• PubChem SID: 164285289
• PubChem CID: 2382941

CALCULATED PROPERTIES

• Acid pKa: 10.607806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.976436
• LogD (pH = 7.4): 5.9761834
• Log P: 5.9764395
• Molar Refractivity: 99.65 cm^3
• Polarizability: 40.476265 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 5.544

Product Information

• Purity: 95%