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

C21H18N2O3S — CID 3237339

IUPAC3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(24)23-20(18(17)12-22)27-13-21(23,25)15-5-3-2-4-6-15/h2-10,17,25H,11,13H2,1H3
InChIKeyNXDGVCLNSIAUGJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.34
Rot. Bonds3

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

3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 3237339) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID3237339
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(24)23-20(18(17)12-22)27-13-21(23,25)15-5-3-2-4-6-15/h2-10,17,25H,11,13H2,1H3
InChIKeyNXDGVCLNSIAUGJ-UHFFFAOYSA-N
XLogP3.34
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 3237339) is 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is NXDGVCLNSIAUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(24)23-20(18(17)12-22)27-13-21(23,25)15-5-3-2-4-6-15/h2-10,17,25H,11,13H2,1H3.
What are the key properties of 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-(4-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 3237339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).