6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C17H16F3N3O3S — CID 10668606

IUPAC6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2F)C(CF)S4)CC1
InChIInChI=1S/C17H16F3N3O3S/c1-21-2-4-22(5-3-21)14-9(19)6-8-13(12(14)20)23-10(7-18)27-16(23)11(15(8)24)17(25)26/h6,10H,2-5,7H2,1H3,(H,25,26)
InChIKeyUUOGQCHBSHXBGH-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.30
Rot. Bonds3

About 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 10668606) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID10668606
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2F)C(CF)S4)CC1
InChIInChI=1S/C17H16F3N3O3S/c1-21-2-4-22(5-3-21)14-9(19)6-8-13(12(14)20)23-10(7-18)27-16(23)11(15(8)24)17(25)26/h6,10H,2-5,7H2,1H3,(H,25,26)
InChIKeyUUOGQCHBSHXBGH-UHFFFAOYSA-N
XLogP2.30
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67929012
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
ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 67801716
6,8-difluoro-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
CID 14721213
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
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
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
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
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 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 10668606) is 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2F)C(CF)S4)CC1.
What is the InChIKey of 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is UUOGQCHBSHXBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-21-2-4-22(5-3-21)14-9(19)6-8-13(12(14)20)23-10(7-18)27-16(23)11(15(8)24)17(25)26/h6,10H,2-5,7H2,1H3,(H,25,26).
What are the key properties of 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 10668606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).