1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C21H16F3N3O3S — CID 14421167

IUPAC1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1cc(F)ccc1F)S2
InChIInChI=1S/C21H16F3N3O3S/c22-10-1-2-13(23)11(7-10)19-27-15-9-16(26-5-3-25-4-6-26)14(24)8-12(15)18(28)17(21(29)30)20(27)31-19/h1-2,7-9,19,25H,3-6H2,(H,29,30)
InChIKeyPWAZEAASESWTQV-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 14421167) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID14421167
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1cc(F)ccc1F)S2
InChIInChI=1S/C21H16F3N3O3S/c22-10-1-2-13(23)11(7-10)19-27-15-9-16(26-5-3-25-4-6-26)14(24)8-12(15)18(28)17(21(29)30)20(27)31-19/h1-2,7-9,19,25H,3-6H2,(H,29,30)
InChIKeyPWAZEAASESWTQV-UHFFFAOYSA-N
XLogP3.18
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 66922057
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67868039
1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421180
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421193
6-fluoro-1,3-dimethyl-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
CID 70992693
6-fluoro-1-methyl-4-oxo-7-(4-prop-2-enylpiperazin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10385666
7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67800898
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
6-fluoro-2-methyl-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 10380367

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 14421167) is 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1cc(F)ccc1F)S2.
What is the InChIKey of 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is PWAZEAASESWTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c22-10-1-2-13(23)11(7-10)19-27-15-9-16(26-5-3-25-4-6-26)14(24)8-12(15)18(28)17(21(29)30)20(27)31-19/h1-2,7-9,19,25H,3-6H2,(H,29,30).
What are the key properties of 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 14421167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).