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

C23H21FN2O4S — CID 23604412

IUPAC7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN2O4S/c1-3-30-19-9-4-14(10-20(19)29-2)17-11-21(27)26-22(18(17)12-25)31-13-23(26,28)15-5-7-16(24)8-6-15/h4-10,17,28H,3,11,13H2,1-2H3
InChIKeyQGWOBLKOAHJNTA-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.88
Rot. Bonds5

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

7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604412) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604412
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN2O4S/c1-3-30-19-9-4-14(10-20(19)29-2)17-11-21(27)26-22(18(17)12-25)31-13-23(26,28)15-5-7-16(24)8-6-15/h4-10,17,28H,3,11,13H2,1-2H3
InChIKeyQGWOBLKOAHJNTA-UHFFFAOYSA-N
XLogP3.88
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604412) is 7-(4-ethoxy-3-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCOc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is QGWOBLKOAHJNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-3-30-19-9-4-14(10-20(19)29-2)17-11-21(27)26-22(18(17)12-25)31-13-23(26,28)15-5-7-16(24)8-6-15/h4-10,17,28H,3,11,13H2,1-2H3.
What are the key properties of 7-(4-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(4-ethoxy-3-methoxyphenyl)-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 440.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxy-3-methoxyphenyl)-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 23604412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).