2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 100683
• Molecular Formular: C10H6F2N2OS
• Molecular Mass: 240.2292464
• Monoisotopic Mass: 240.01689026
• SMILES: s1cc(nc1c1ccc(cc1F)F)C(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)c1scc(n1)C(=O)N
• InChI: InChI=1S/C10H6F2N2OS/c11-5-1-2-6(7(12)3-5)10-14-8(4-16-10)9(13)15/h1-4H,(H2,13,15)
• InChIKey: NHQYYXGZHSVWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
• Synonyms: 4-Carbamoyl-2-(2,4-difluorophenyl)thiazole; 1-(4-Carbamoylthiazol-2-yl)-2,4-difluorobenzene; 2-(2,4-Difluorophenyl)thiazole-4-carboxamide 97%

Database IDs

• CAS Number: 175276-97-8
• MDL Number: MFCD00277199
• PubChem SID: 162086696
• PubChem CID: 2737060

CALCULATED PROPERTIES

• Acid pKa: 14.302088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.178703
• LogD (pH = 7.4): 2.1787033
• Log P: 2.1787033
• Molar Refractivity: 65.5072 cm^3
• Polarizability: 20.746256 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°C

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold