chempirical

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

C14H11F2NO3SCAS 113046-72-3311.30 g/mol

Open in Covalent MOL file
OONFFOS
Aryl halideEsterSulfide

Properties

Molecular formula
C14H11F2NO3S
Molar mass
311.30 g/mol
Exact mass
311.0428 Da
Melting point
200–202 °C
logP
3.08Crippen estimate
Polar surface area
48.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
113046-72-3
SMILES
CCOC(=O)c1c2n(c3cc(F)c(F)cc3c1=O)C(C)S2
InChIKey
UUJUEXKIHKGFTH-UHFFFAOYSA-N
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

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Names and synonyms

1 names
  • 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester

Work with Ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-A]quinoline-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-1H,4H-[1,3]thiazeto[3,2-A]quinoline-3-carboxylate113028-17-474 % similar Ulifloxacin112984-60-851 % similar Prulifloxacin123447-62-143 % similar 1H,4H-[1,3]Thiazeto[3,2-A]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-, hydrochloride (1:1)123447-63-241 % similar 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester100501-62-040 % similar Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate106939-34-840 % similar Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate79660-46-140 % similar Ethyl 3,4-difluorobenzoate144267-96-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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