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

C22H18F3N3O3S — CID 14421180

IUPAC1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)c(F)c3)S2)CC1
InChIInChI=1S/C22H18F3N3O3S/c1-26-4-6-27(7-5-26)17-10-16-12(9-15(17)25)19(29)18(22(30)31)21-28(16)20(32-21)11-2-3-13(23)14(24)8-11/h2-3,8-10,20H,4-7H2,1H3,(H,30,31)
InChIKeySPSQHVWCIIBPFS-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.52
Rot. Bonds3

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

1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 14421180) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID14421180
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)c(F)c3)S2)CC1
InChIInChI=1S/C22H18F3N3O3S/c1-26-4-6-27(7-5-26)17-10-16-12(9-15(17)25)19(29)18(22(30)31)21-28(16)20(32-21)11-2-3-13(23)14(24)8-11/h2-3,8-10,20H,4-7H2,1H3,(H,30,31)
InChIKeySPSQHVWCIIBPFS-UHFFFAOYSA-N
XLogP3.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)c(F)c3)S2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is SPSQHVWCIIBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-26-4-6-27(7-5-26)17-10-16-12(9-15(17)25)19(29)18(22(30)31)21-28(16)20(32-21)11-2-3-13(23)14(24)8-11/h2-3,8-10,20H,4-7H2,1H3,(H,30,31).
What are the key properties of 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 14421180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).