N-(2,4-difluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 238930
• Molecular Formular: C12H8F2N2O2S
• Molecular Mass: 282.2659264
• Monoisotopic Mass: 282.02745495
• SMILES: c1(N(c2c(cc(cc2)F)F)C(=O)C)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccc(cc1F)F)C(=O)C
• InChI: InChI=1S/C12H8F2N2O2S/c1-7(18)16(12-15-9(5-17)6-19-12)11-3-2-8(13)4-10(11)14/h2-6H,1H3
• InChIKey: WUQXVAWNJXGXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-(2,4-difluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD06655189
• PubChem SID: 164294840
• PubChem CID: 3865647

CALCULATED PROPERTIES

• Acid pKa: 19.258291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7484727
• LogD (pH = 7.4): 2.748473
• Log P: 2.748473
• Molar Refractivity: 65.1278 cm^3
• Polarizability: 24.077362 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%