ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C20H24FN3O3S — CID 10431397

IUPACethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(C)CC4)c(F)cc3c1=O)C(CC)S2
InChIInChI=1S/C20H24FN3O3S/c1-4-16-24-14-11-15(23-8-6-22(3)7-9-23)13(21)10-12(14)18(25)17(19(24)28-16)20(26)27-5-2/h10-11,16H,4-9H2,1-3H3
InChIKeyPMBBBGLXJLQGIM-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.08
Rot. Bonds4

About ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 10431397) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID10431397
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Nameethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(C)CC4)c(F)cc3c1=O)C(CC)S2
InChIInChI=1S/C20H24FN3O3S/c1-4-16-24-14-11-15(23-8-6-22(3)7-9-23)13(21)10-12(14)18(25)17(19(24)28-16)20(26)27-5-2/h10-11,16H,4-9H2,1-3H3
InChIKeyPMBBBGLXJLQGIM-UHFFFAOYSA-N
XLogP3.08
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 154481965
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10002979
ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14421160
ethyl 7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14421152
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
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
ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 15132630
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
ethyl 6,7-difluoro-1-(2-fluorophenyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10408122
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 10431397) is ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3cc(N4CCN(C)CC4)c(F)cc3c1=O)C(CC)S2.
What is the InChIKey of ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is PMBBBGLXJLQGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-4-16-24-14-11-15(23-8-6-22(3)7-9-23)13(21)10-12(14)18(25)17(19(24)28-16)20(26)27-5-2/h10-11,16H,4-9H2,1-3H3.
What are the key properties of ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 10431397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).