ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

• ChemBase ID: 167450
• Molecular Formular: C14H11F2NO3S
• Molecular Mass: 311.3038464
• Monoisotopic Mass: 311.04277066
• SMILES: c12c(c(=O)c3c(n1C(S2)C)cc(c(c3)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2SC(n2c2c(c1=O)cc(c(c2)F)F)C
• InChI: InChI=1S/C14H11F2NO3S/c1-3-20-14(19)11-12(18)7-4-8(15)9(16)5-10(7)17-6(2)21-13(11)17/h4-6H,3H2,1-2H3
• InChIKey: UUJUEXKIHKGFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,7-difluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
• Synonyms: Ethyl 6,7-Difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate; 6,7-Difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 113046-72-3
• PubChem SID: 162261583
• PubChem CID: 10380740

CALCULATED PROPERTIES

• Acid pKa: 12.389062
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2111197
• LogD (pH = 7.4): 3.2111154
• Log P: 3.21112
• Molar Refractivity: 85.2586 cm^3
• Polarizability: 27.909918 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445985

An ester of a fluorinated [1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid derivative with bactericidal activity.