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

C22H19FN2O3S — CID 23604425

IUPAC3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C22H19FN2O3S/c1-2-28-17-8-6-15(7-9-17)22(27)13-29-21-19(12-24)18(11-20(26)25(21)22)14-4-3-5-16(23)10-14/h3-10,18,27H,2,11,13H2,1H3
InChIKeyLEZIJSCNTUPHML-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.87
Rot. Bonds4

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

3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604425) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604425
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C22H19FN2O3S/c1-2-28-17-8-6-15(7-9-17)22(27)13-29-21-19(12-24)18(11-20(26)25(21)22)14-4-3-5-16(23)10-14/h3-10,18,27H,2,11,13H2,1H3
InChIKeyLEZIJSCNTUPHML-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 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604425) is 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is LEZIJSCNTUPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-2-28-17-8-6-15(7-9-17)22(27)13-29-21-19(12-24)18(11-20(26)25(21)22)14-4-3-5-16(23)10-14/h3-10,18,27H,2,11,13H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-(4-ethoxyphenyl)-7-(3-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 3-(4-ethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).