3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C21H14F4N2O2S — CID 23604497

IUPAC3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESN#CC1=C2SCC(O)(c3ccc(F)cc3)N2C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F4N2O2S/c22-15-7-5-13(6-8-15)20(29)11-30-19-17(10-26)16(9-18(28)27(19)20)12-1-3-14(4-2-12)21(23,24)25/h1-8,16,29H,9,11H2
InChIKeyZNVQPHSBYBWDED-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.49
Rot. Bonds2

About 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604497) has the molecular formula C21H14F4N2O2S and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604497
Molecular FormulaC21H14F4N2O2S
Molecular Weight434.41 g/mol
Exact Mass434.07
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESN#CC1=C2SCC(O)(c3ccc(F)cc3)N2C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F4N2O2S/c22-15-7-5-13(6-8-15)20(29)11-30-19-17(10-26)16(9-18(28)27(19)20)12-1-3-14(4-2-12)21(23,24)25/h1-8,16,29H,9,11H2
InChIKeyZNVQPHSBYBWDED-UHFFFAOYSA-N
XLogP4.49
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604497) is 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is N#CC1=C2SCC(O)(c3ccc(F)cc3)N2C(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is ZNVQPHSBYBWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O2S/c22-15-7-5-13(6-8-15)20(29)11-30-19-17(10-26)16(9-18(28)27(19)20)12-1-3-14(4-2-12)21(23,24)25/h1-8,16,29H,9,11H2.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 434.41 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).