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

C21H17FN2O4S — CID 23604447

IUPAC3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H17FN2O4S/c1-28-18-8-12(2-7-17(18)25)15-9-19(26)24-20(16(15)10-23)29-11-21(24,27)13-3-5-14(22)6-4-13/h2-8,15,25,27H,9,11H2,1H3
InChIKeyIWICKLBRYYZFFV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.18
Rot. Bonds3

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

3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604447) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604447
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H17FN2O4S/c1-28-18-8-12(2-7-17(18)25)15-9-19(26)24-20(16(15)10-23)29-11-21(24,27)13-3-5-14(22)6-4-13/h2-8,15,25,27H,9,11H2,1H3
InChIKeyIWICKLBRYYZFFV-UHFFFAOYSA-N
XLogP3.18
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604447) is 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1cc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)ccc1O.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is IWICKLBRYYZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-18-8-12(2-7-17(18)25)15-9-19(26)24-20(16(15)10-23)29-11-21(24,27)13-3-5-14(22)6-4-13/h2-8,15,25,27H,9,11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 412.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).