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

• ChemBase ID: 17025
• Molecular Formular: C12H10ClFN2OS
• Molecular Mass: 284.7370032
• Monoisotopic Mass: 284.01863985
• SMILES: c1(Cc2c(cccc2)F)sc(nc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1ccccc1F
• InChI: InChI=1S/C12H10ClFN2OS/c13-6-11(17)16-12-15-7-9(18-12)5-8-3-1-2-4-10(8)14/h1-4,7H,5-6H2,(H,15,16,17)
• InChIKey: XNPQLFROVLAEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496553
• PubChem SID: 160980332
• PubChem CID: 3158815

CALCULATED PROPERTIES

• Acid pKa: 10.668026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4582734
• LogD (pH = 7.4): 3.4580555
• Log P: 3.4582782
• Molar Refractivity: 70.2476 cm^3
• Polarizability: 25.971739 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false