2-chloro-N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 253107
• Molecular Formular: C13H9Cl2F3N2OS
• Molecular Mass: 369.1895696
• Monoisotopic Mass: 367.97647394
• SMILES: c1(ncc(s1)Cc1cc(C(F)(F)F)ccc1Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H9Cl2F3N2OS/c14-5-11(21)20-12-19-6-9(22-12)4-7-3-8(13(16,17)18)1-2-10(7)15/h1-3,6H,4-5H2,(H,19,20,21)
• InChIKey: XRSLECOJJFSEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-{5-[2-chloro-5-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acetamide

Database IDs

• MDL Number: MFCD08691357
• PubChem SID: 164309017
• PubChem CID: 16227621

CALCULATED PROPERTIES

• Acid pKa: 10.669654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.797465
• LogD (pH = 7.4): 4.7972474
• Log P: 4.7974696
• Molar Refractivity: 80.8097 cm^3
• Polarizability: 29.499437 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.673

Product Information

• Purity: 95%