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

• ChemBase ID: 43558
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: c1(sc(cn1)C(=O)C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ncc(s1)C(=O)C
• InChI: InChI=1S/C11H9FN2OS/c1-7(15)10-6-13-11(16-10)14-9-4-2-8(12)3-5-9/h2-6H,1H3,(H,13,14)
• InChIKey: UNHZXNHARUONCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817444
• PubChem SID: 162048321
• PubChem CID: 24213845

CALCULATED PROPERTIES

• Acid pKa: 12.649223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.588898
• LogD (pH = 7.4): 2.5889995
• Log P: 2.5890033
• Molar Refractivity: 59.6292 cm^3
• Polarizability: 22.316946 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

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

Product Information

• Purity: >95%