2-chloro-N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide

• ChemBase ID: 253102
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c1(ncc(s1)Cc1cc(Cl)ccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C12H10Cl2N2OS/c13-6-11(17)16-12-15-7-10(18-12)5-8-2-1-3-9(14)4-8/h1-4,7H,5-6H2,(H,15,16,17)
• InChIKey: QWRLLOYCFFBITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD02344390
• PubChem SID: 164309012
• PubChem CID: 4256847

CALCULATED PROPERTIES

• Acid pKa: 10.671414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.919616
• LogD (pH = 7.4): 3.9194
• Log P: 3.919621
• Molar Refractivity: 74.836 cm^3
• Polarizability: 28.138004 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%