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

C23H19F4N3O3S — CID 14421193

IUPAC6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3cccc(C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C23H19F4N3O3S/c1-28-5-7-29(8-6-28)17-11-16-14(10-15(17)24)19(31)18(22(32)33)21-30(16)20(34-21)12-3-2-4-13(9-12)23(25,26)27/h2-4,9-11,20H,5-8H2,1H3,(H,32,33)
InChIKeyRFBVJCYJZUMZLT-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.26
Rot. Bonds3

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

6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 14421193) has the molecular formula C23H19F4N3O3S and a molecular weight of 493.48 g/mol. Its IUPAC name is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID14421193
Molecular FormulaC23H19F4N3O3S
Molecular Weight493.48 g/mol
Exact Mass493.11
IUPAC Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3cccc(C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C23H19F4N3O3S/c1-28-5-7-29(8-6-28)17-11-16-14(10-15(17)24)19(31)18(22(32)33)21-30(16)20(34-21)12-3-2-4-13(9-12)23(25,26)27/h2-4,9-11,20H,5-8H2,1H3,(H,32,33)
InChIKeyRFBVJCYJZUMZLT-UHFFFAOYSA-N
XLogP4.26
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 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) is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3cccc(C(F)(F)F)c3)S2)CC1.
What is the InChIKey of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is RFBVJCYJZUMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3S/c1-28-5-7-29(8-6-28)17-11-16-14(10-15(17)24)19(31)18(22(32)33)21-30(16)20(34-21)12-3-2-4-13(9-12)23(25,26)27/h2-4,9-11,20H,5-8H2,1H3,(H,32,33).
What are the key properties of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 493.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 14421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).