1-{2-[(4-fluorophenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 43556
• Molecular Formular: C12H11FN2OS
• Molecular Mass: 250.2919432
• Monoisotopic Mass: 250.0576122
• SMILES: c1(nc(c(s1)C(=O)C)C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C12H11FN2OS/c1-7-11(8(2)16)17-12(14-7)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,14,15)
• InChIKey: NFQOLFFPQZMWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-fluorophenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(4-fluorophenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-[2-(4-Fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethan-1-one; 5-Acetyl-2-[(4-fluorophenyl)amino]-4-methyl-1,3-thiazole; 1-[2-(4-Fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-1-ethanone

Database IDs

• MDL Number: MFCD01804834
• PubChem SID: 162048319
• PubChem CID: 963379

CALCULATED PROPERTIES

• Acid pKa: 12.720901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.720295
• LogD (pH = 7.4): 2.7203703
• Log P: 2.7203734
• Molar Refractivity: 64.2207 cm^3
• Polarizability: 24.063065 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%