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

• ChemBase ID: 31182
• Molecular Formular: C11H8ClFN2OS
• Molecular Mass: 270.7104232
• Monoisotopic Mass: 270.00298979
• SMILES: c1(nc(cs1)c1ccc(cc1)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8ClFN2OS/c12-5-10(16)15-11-14-9(6-17-11)7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16)
• InChIKey: WZAPOTONSHTHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83558-09-2
• MDL Number: MFCD01315354
• PubChem SID: 160994489
• PubChem CID: 1133114

CALCULATED PROPERTIES

• Acid pKa: 10.59188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.267117
• LogD (pH = 7.4): 3.2668552
• Log P: 3.2671204
• Molar Refractivity: 65.3365 cm^3
• Polarizability: 25.487993 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%