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

• ChemBase ID: 229382
• Molecular Formular: C12H9ClF2N2OS
• Molecular Mass: 302.7274664
• Monoisotopic Mass: 302.00921804
• SMILES: c1(nc(cs1)c1cc(c(cc1)F)F)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H9ClF2N2OS/c1-6(13)11(18)17-12-16-10(5-19-12)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H,16,17,18)
• InChIKey: BLOXIDYZMHFRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965306
• PubChem SID: 164285292
• PubChem CID: 4678033

CALCULATED PROPERTIES

• Acid pKa: 10.559141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9785829
• LogD (pH = 7.4): 3.9783006
• Log P: 3.9785867
• Molar Refractivity: 70.0468 cm^3
• Polarizability: 27.085606 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%