2-chloro-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 231489
• Molecular Formular: C11H7ClF2N2OS
• Molecular Mass: 288.7008864
• Monoisotopic Mass: 287.99356797
• SMILES: n1c(NC(=O)CCl)scc1c1c(ccc(c1)F)F
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1cc(F)ccc1F
• InChI: InChI=1S/C11H7ClF2N2OS/c12-4-10(17)16-11-15-9(5-18-11)7-3-6(13)1-2-8(7)14/h1-3,5H,4H2,(H,15,16,17)
• InChIKey: ASBCFODMWQQYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(2,5-difluoro-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD03984457
• PubChem SID: 164287399
• PubChem CID: 2369633

CALCULATED PROPERTIES

• Acid pKa: 10.588395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.409819
• LogD (pH = 7.4): 3.409555
• Log P: 3.4098222
• Molar Refractivity: 65.5529 cm^3
• Polarizability: 25.282019 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%