2-chloro-N-(6-oxo-5,6-dihydro-4H-1,3-thiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 96319
• Molecular Formular: C13H10ClF3N2O2S
• Molecular Mass: 350.7439096
• Monoisotopic Mass: 350.01036091
• SMILES: N(C1=NCCC(=O)S1)(c1c(cccc1)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1ccccc1C(F)(F)F)C1=NCCC(=O)S1
• InChI: InChI=1S/C13H10ClF3N2O2S/c14-7-10(20)19(12-18-6-5-11(21)22-12)9-4-2-1-3-8(9)13(15,16)17/h1-4H,5-7H2
• InChIKey: SXZLIILJKFRAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-oxo-5,6-dihydro-4H-1,3-thiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(6-oxo-4,5-dihydro-1,3-thiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
• Synonyms: N1-(6-oxo-5,6-dihydro-4H-1,3-thiazin-2-yl)-N1-[2-(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00276875
• PubChem SID: 162082968
• PubChem CID: 2781313

CALCULATED PROPERTIES

• Acid pKa: 15.201197
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2573373
• LogD (pH = 7.4): 3.257345
• Log P: 3.2573452
• Molar Refractivity: 77.2632 cm^3
• Polarizability: 28.928274 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true