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

C22H19FN2O4S — CID 23604466

IUPAC7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C22H19FN2O4S/c1-2-29-19-9-13(3-8-18(19)26)16-10-20(27)25-21(17(16)11-24)30-12-22(25,28)14-4-6-15(23)7-5-14/h3-9,16,26,28H,2,10,12H2,1H3
InChIKeyPYOYPDBXGIUQPA-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.57
Rot. Bonds4

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

7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604466) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604466
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C22H19FN2O4S/c1-2-29-19-9-13(3-8-18(19)26)16-10-20(27)25-21(17(16)11-24)30-12-22(25,28)14-4-6-15(23)7-5-14/h3-9,16,26,28H,2,10,12H2,1H3
InChIKeyPYOYPDBXGIUQPA-UHFFFAOYSA-N
XLogP3.57
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604466) is 7-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCOc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O.
What is the InChIKey of 7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is PYOYPDBXGIUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-2-29-19-9-13(3-8-18(19)26)16-10-20(27)25-21(17(16)11-24)30-12-22(25,28)14-4-6-15(23)7-5-14/h3-9,16,26,28H,2,10,12H2,1H3.
What are the key properties of 7-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(3-ethoxy-4-hydroxyphenyl)-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 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-4-hydroxyphenyl)-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 23604466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).