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

C22H19FN2O4S — CID 23604405

IUPAC7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN2O4S/c1-28-15-7-8-19(29-2)17(9-15)16-10-20(26)25-21(18(16)11-24)30-12-22(25,27)13-3-5-14(23)6-4-13/h3-9,16,27H,10,12H2,1-2H3
InChIKeyCTQITGFHJFWVFC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.49
Rot. Bonds4

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

7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604405) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604405
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN2O4S/c1-28-15-7-8-19(29-2)17(9-15)16-10-20(26)25-21(18(16)11-24)30-12-22(25,27)13-3-5-14(23)6-4-13/h3-9,16,27H,10,12H2,1-2H3
InChIKeyCTQITGFHJFWVFC-UHFFFAOYSA-N
XLogP3.49
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604405) is 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc(OC)c(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)c1.
What is the InChIKey of 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is CTQITGFHJFWVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-28-15-7-8-19(29-2)17(9-15)16-10-20(26)25-21(18(16)11-24)30-12-22(25,27)13-3-5-14(23)6-4-13/h3-9,16,27H,10,12H2,1-2H3.
What are the key properties of 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).