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

C22H19FN2O3S — CID 23604490

IUPAC7-(4-ethoxyphenyl)-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)cc1
InChIInChI=1S/C22H19FN2O3S/c1-2-28-17-9-3-14(4-10-17)18-11-20(26)25-21(19(18)12-24)29-13-22(25,27)15-5-7-16(23)8-6-15/h3-10,18,27H,2,11,13H2,1H3
InChIKeySZEQYJIJDDKFIU-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.87
Rot. Bonds4

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

7-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604490) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-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-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604490
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name7-(4-ethoxyphenyl)-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)cc1
InChIInChI=1S/C22H19FN2O3S/c1-2-28-17-9-3-14(4-10-17)18-11-20(26)25-21(19(18)12-24)29-13-22(25,27)15-5-7-16(23)8-6-15/h3-10,18,27H,2,11,13H2,1H3
InChIKeySZEQYJIJDDKFIU-UHFFFAOYSA-N
XLogP3.87
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-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-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604490) is 7-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is SZEQYJIJDDKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-2-28-17-9-3-14(4-10-17)18-11-20(26)25-21(19(18)12-24)29-13-22(25,27)15-5-7-16(23)8-6-15/h3-10,18,27H,2,11,13H2,1H3.
What are the key properties of 7-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(4-ethoxyphenyl)-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 410.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-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 23604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).