2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide

• ChemBase ID: 263713
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: n1c(scc1CCl)CC(=O)Nc1ccccc1
• Canonical SMILES: ClCc1csc(n1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c13-7-10-8-17-12(15-10)6-11(16)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,16)
• InChIKey: OZIUNLWKQCJUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
• IUPAC Traditional name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
• Synonyms: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide

Database IDs

• MDL Number: MFCD09041764
• PubChem SID: 164319623
• PubChem CID: 16768218

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.7502944
• LogD (pH = 7.4): 2.750347
• Log P: 2.7503476
• Molar Refractivity: 69.6732 cm^3
• Polarizability: 26.275625 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.869869
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%