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

• ChemBase ID: 229383
• Molecular Formular: C11H7ClF2N2OS
• Molecular Mass: 288.7008864
• Monoisotopic Mass: 287.99356797
• SMILES: c1(nc(cs1)c1cc(c(cc1)F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H7ClF2N2OS/c12-4-10(17)16-11-15-9(5-18-11)6-1-2-7(13)8(14)3-6/h1-3,5H,4H2,(H,15,16,17)
• InChIKey: RHYUQCLMSGAKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965863
• PubChem SID: 164285293
• PubChem CID: 2388912

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.591597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.409819
• LogD (pH = 7.4): 3.4095569
• Log P: 3.4098222
• Molar Refractivity: 65.5529 cm^3
• Polarizability: 25.26919 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%