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

• ChemBase ID: 252130
• Molecular Formular: C11H10FN3OS
• Molecular Mass: 251.2800032
• Monoisotopic Mass: 251.05286118
• SMILES: n1c(c2c(cc(NC(=O)C)cc2)F)csc1N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)F)c1csc(n1)N
• InChI: InChI=1S/C11H10FN3OS/c1-6(16)14-7-2-3-8(9(12)4-7)10-5-17-11(13)15-10/h2-5H,1H3,(H2,13,15)(H,14,16)
• InChIKey: CGHWVOIMKVVEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239627
• PubChem SID: 164308040
• PubChem CID: 16227101

CALCULATED PROPERTIES

• Acid pKa: 13.633658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8888297
• LogD (pH = 7.4): 1.9006969
• Log P: 1.9008507
• Molar Refractivity: 65.2837 cm^3
• Polarizability: 24.755827 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%