N-[2-(2-amino-1,3-thiazol-4-yl)-5-fluorophenyl]acetamide

• ChemBase ID: 252165
• Molecular Formular: C11H10FN3OS
• Molecular Mass: 251.2800032
• Monoisotopic Mass: 251.05286118
• SMILES: n1c(c2c(NC(=O)C)cc(cc2)F)csc1N
• Canonical SMILES: CC(=O)Nc1cc(F)ccc1c1csc(n1)N
• InChI: InChI=1S/C11H10FN3OS/c1-6(16)14-9-4-7(12)2-3-8(9)10-5-17-11(13)15-10/h2-5H,1H3,(H2,13,15)(H,14,16)
• InChIKey: RJCCNZHVIHXOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)-5-fluorophenyl]acetamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)-5-fluorophenyl]acetamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)-5-fluorophenyl]acetamide

Database IDs

• MDL Number: MFCD08246131
• PubChem SID: 164308075
• PubChem CID: 16227110

CALCULATED PROPERTIES

• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.861925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8871936
• LogD (pH = 7.4): 1.9006745
• Log P: 1.9008507
• Molar Refractivity: 65.2837 cm^3
• Polarizability: 24.750784 Å^3

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%