6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid

C13H5F3N2O3S — CID 11823570

IUPAC6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nccs2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H5F3N2O3S/c14-7-3-5-10(9(16)8(7)15)18(13-17-1-2-22-13)4-6(11(5)19)12(20)21/h1-4H,(H,20,21)
InChIKeyHQBWJADHSCJJAS-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.56
Rot. Bonds2

About 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid

6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid (PubChem CID 11823570) has the molecular formula C13H5F3N2O3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
PubChem CID11823570
Molecular FormulaC13H5F3N2O3S
Molecular Weight326.26 g/mol
Exact Mass326.00
IUPAC Name6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nccs2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H5F3N2O3S/c14-7-3-5-10(9(16)8(7)15)18(13-17-1-2-22-13)4-6(11(5)19)12(20)21/h1-4H,(H,20,21)
InChIKeyHQBWJADHSCJJAS-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
CID 11103027
4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 10934616
6-fluoro-7-[2-[methoxy(methyl)amino]ethyl-methylamino]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 146345808
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
7-[3-(ethoxyamino)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434459
6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 142434742
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45262555
7-[3-(dimethylaminooxy)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435116
7-[2-(aminomethyl)morpholin-4-ium-4-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid chloride
CID 11123093
5,7-dichloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969067
6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434794
6-fluoro-7-[3-(5-methoxypentanoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 157142777

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid (CID 11823570) is 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid is O=C(O)c1cn(-c2nccs2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?
The InChIKey is HQBWJADHSCJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N2O3S/c14-7-3-5-10(9(16)8(7)15)18(13-17-1-2-22-13)4-6(11(5)19)12(20)21/h1-4H,(H,20,21).
What are the key properties of 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?
6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid has a molecular weight of 326.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 11823570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).