7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid

C15H9F3N2O5S — CID 91250903

IUPAC7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid
SMILESO=C(O)C1C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CN1C(=O)O
InChIInChI=1S/C15H9F3N2O5S/c16-15(17,18)7-3-1-6(2-4-7)12-19-8-5-20(14(24)25)9(13(22)23)10(21)11(8)26-12/h1-4,9H,5H2,(H,22,23)(H,24,25)
InChIKeyFRKVORCELYTAFD-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.96
Rot. Bonds2

About 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid

7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid (PubChem CID 91250903) has the molecular formula C15H9F3N2O5S and a molecular weight of 386.31 g/mol. Its IUPAC name is 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid.

Molecular Properties

Compound Name7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid
PubChem CID91250903
Molecular FormulaC15H9F3N2O5S
Molecular Weight386.31 g/mol
Exact Mass386.02
IUPAC Name7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid
SMILESO=C(O)C1C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CN1C(=O)O
InChIInChI=1S/C15H9F3N2O5S/c16-15(17,18)7-3-1-6(2-4-7)12-19-8-5-20(14(24)25)9(13(22)23)10(21)11(8)26-12/h1-4,9H,5H2,(H,22,23)(H,24,25)
InChIKeyFRKVORCELYTAFD-UHFFFAOYSA-N
XLogP2.96
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole
CID 145128379
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 6421436
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31700706
5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one
CID 124928452
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
1-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one
CID 143301914
2-(2-fluorophenoxy)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 95851662
2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117135507
2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
CID 152700854
2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078591

Frequently Asked Questions

What is the IUPAC name of 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid?
The IUPAC name of 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid (CID 91250903) is 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid.
What is the SMILES notation for 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid?
The canonical SMILES for 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid is O=C(O)C1C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CN1C(=O)O.
What is the InChIKey of 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid?
The InChIKey is FRKVORCELYTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O5S/c16-15(17,18)7-3-1-6(2-4-7)12-19-8-5-20(14(24)25)9(13(22)23)10(21)11(8)26-12/h1-4,9H,5H2,(H,22,23)(H,24,25).
What are the key properties of 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid?
7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2-[4-(trifluoromethyl)phenyl]-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5,6-dicarboxylic acid is sourced from PubChem (CID 91250903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).