2-chloro-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}acetamide

• ChemBase ID: 14221
• Molecular Formular: C12H10ClFN2OS
• Molecular Mass: 284.7370032
• Monoisotopic Mass: 284.01863985
• SMILES: c1(sc(nc1)NC(=O)CCl)Cc1ccc(cc1)F
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H10ClFN2OS/c13-6-11(17)16-12-15-7-10(18-12)5-8-1-3-9(14)4-2-8/h1-4,7H,5-6H2,(H,15,16,17)
• InChIKey: DQSXBGDQZPPDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}acetamide; 2-Chloro-N-[5-(4-fluoro-benzyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD02344392
• PubChem SID: 160977528
• PubChem CID: 3133053

CALCULATED PROPERTIES

• Acid pKa: 10.671577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4582734
• LogD (pH = 7.4): 3.4580574
• Log P: 3.4582782
• Molar Refractivity: 70.2476 cm^3
• Polarizability: 25.969992 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%