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

C21H17FN2O2S — CID 23604435

IUPAC3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-2-4-14(5-3-13)17-10-19(25)24-20(18(17)11-23)27-12-21(24,26)15-6-8-16(22)9-7-15/h2-9,17,26H,10,12H2,1H3
InChIKeyUWSXGFSBCXFLDZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds2

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

3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604435) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604435
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-2-4-14(5-3-13)17-10-19(25)24-20(18(17)11-23)27-12-21(24,26)15-6-8-16(22)9-7-15/h2-9,17,26H,10,12H2,1H3
InChIKeyUWSXGFSBCXFLDZ-UHFFFAOYSA-N
XLogP3.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
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-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604435) is 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is Cc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is UWSXGFSBCXFLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-13-2-4-14(5-3-13)17-10-19(25)24-20(18(17)11-23)27-12-21(24,26)15-6-8-16(22)9-7-15/h2-9,17,26H,10,12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-(4-fluorophenyl)-3-hydroxy-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.78, 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-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).