2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 26857
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: c1(nc(cs1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2OS/c12-6-10(15)14-11-13-9(7-16-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
• InChIKey: FFAWPJLADWBKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N1-(4-phenyl-1,3-thiazol-2-yl)-2-chloroacetamide; 2-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD00124517
• PubChem SID: 160990164
• PubChem CID: 2781529

CALCULATED PROPERTIES

• Acid pKa: 10.591816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.124415
• LogD (pH = 7.4): 3.1241531
• Log P: 3.1244185
• Molar Refractivity: 65.1201 cm^3
• Polarizability: 25.766071 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false