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

• ChemBase ID: 240229
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c1(ncc(s1)Cc1c(Cl)cccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1ccccc1Cl
• InChI: InChI=1S/C12H10Cl2N2OS/c13-6-11(17)16-12-15-7-9(18-12)5-8-3-1-2-4-10(8)14/h1-4,7H,5-6H2,(H,15,16,17)
• InChIKey: IFSQELGQAIQTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01124193
• PubChem SID: 164296139
• PubChem CID: 732512

CALCULATED PROPERTIES

• Acid pKa: 10.669709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9196162
• LogD (pH = 7.4): 3.9193993
• Log P: 3.919621
• Molar Refractivity: 74.836 cm^3
• Polarizability: 28.139973 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%