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

C21H24FN3O4S — CID 10002979

IUPACethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C21H24FN3O4S/c1-4-29-21(28)18-19(27)14-9-15(22)17(10-16(14)25-13(3)30-20(18)25)24-7-5-23(6-8-24)11-12(2)26/h9-10,13H,4-8,11H2,1-3H3
InChIKeyJGRALVUIQHMDJU-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 10002979) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID10002979
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Nameethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C21H24FN3O4S/c1-4-29-21(28)18-19(27)14-9-15(22)17(10-16(14)25-13(3)30-20(18)25)24-7-5-23(6-8-24)11-12(2)26/h9-10,13H,4-8,11H2,1-3H3
InChIKeyJGRALVUIQHMDJU-UHFFFAOYSA-N
XLogP2.65
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
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
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;hydrate
CID 175183090
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 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126540154
7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 118288286
6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 140906824

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of 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) is ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)C(C)S2.
What is the InChIKey of ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is JGRALVUIQHMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-4-29-21(28)18-19(27)14-9-15(22)17(10-16(14)25-13(3)30-20(18)25)24-7-5-23(6-8-24)11-12(2)26/h9-10,13H,4-8,11H2,1-3H3.
What are the key properties of ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-methyl-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 10002979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).