2-chloro-N-{5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide

• ChemBase ID: 253099
• Molecular Formular: C12H9Cl3N2OS
• Molecular Mass: 335.63666
• Monoisotopic Mass: 333.95011696
• SMILES: c1(ncc(s1)Cc1c(Cl)cccc1Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H9Cl3N2OS/c13-5-11(18)17-12-16-6-7(19-12)4-8-9(14)2-1-3-10(8)15/h1-3,6H,4-5H2,(H,16,17,18)
• InChIKey: YTFFXEGRKCZJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-{5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl}acetamide

Database IDs

• MDL Number: MFCD08691411
• PubChem SID: 164309009
• PubChem CID: 16228671

CALCULATED PROPERTIES

• Acid pKa: 10.667866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.523661
• LogD (pH = 7.4): 4.5234427
• Log P: 4.5236654
• Molar Refractivity: 79.6408 cm^3
• Polarizability: 30.089956 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.503

Product Information

• Purity: 95%