N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide

• ChemBase ID: 238915
• Molecular Formular: C12H9ClF2N2OS
• Molecular Mass: 302.7274664
• Monoisotopic Mass: 302.00921804
• SMILES: c1(N(c2c(cc(cc2)F)F)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(cc1F)F)C(=O)C
• InChI: InChI=1S/C12H9ClF2N2OS/c1-7(18)17(12-16-9(5-13)6-19-12)11-3-2-8(14)4-10(11)15/h2-4,6H,5H2,1H3
• InChIKey: XZQXSPYURCTKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655185
• PubChem SID: 164294825
• PubChem CID: 3342011

CALCULATED PROPERTIES

• Acid pKa: 19.259388
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0301414
• LogD (pH = 7.4): 3.0301414
• Log P: 3.0301414
• Molar Refractivity: 68.2737 cm^3
• Polarizability: 25.835146 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%