2-chloro-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

• ChemBase ID: 270571
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(nccs1)C(NC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NC(c1nccs1)c1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c13-8-10(16)15-11(12-14-6-7-17-12)9-4-2-1-3-5-9/h1-7,11H,8H2,(H,15,16)
• InChIKey: HQKQFWBIXDPHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD17480427
• PubChem SID: 164326481
• PubChem CID: 50988891

CALCULATED PROPERTIES

• Acid pKa: 9.62011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.123431
• LogD (pH = 7.4): 2.1212814
• Log P: 2.1235933
• Molar Refractivity: 67.6217 cm^3
• Polarizability: 26.285887 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%