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

• ChemBase ID: 17511
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(c2nc(sc2)C)cc(ccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C12H11ClN2OS/c1-8-14-11(7-17-8)9-3-2-4-10(5-9)15-12(16)6-13/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: ZFQCNRJGUFAUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378275
• PubChem SID: 160980818
• PubChem CID: 2526172

CALCULATED PROPERTIES

• Acid pKa: 13.269519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5627673
• LogD (pH = 7.4): 2.5632267
• Log P: 2.5632331
• Molar Refractivity: 70.0875 cm^3
• Polarizability: 27.510258 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Partition Coefficient: 2.186
• Hydrophobicity(logP): 2.893

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%