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

C21H17FN2O3S — CID 23604424

IUPAC7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O3S/c1-27-16-7-5-14(6-8-16)21(26)12-28-20-18(11-23)17(10-19(25)24(20)21)13-3-2-4-15(22)9-13/h2-9,17,26H,10,12H2,1H3
InChIKeyJMVIXPMDUYXWGT-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.48
Rot. Bonds3

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

7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604424) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604424
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O3S/c1-27-16-7-5-14(6-8-16)21(26)12-28-20-18(11-23)17(10-19(25)24(20)21)13-3-2-4-15(22)9-13/h2-9,17,26H,10,12H2,1H3
InChIKeyJMVIXPMDUYXWGT-UHFFFAOYSA-N
XLogP3.48
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604424) is 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1.
What is the InChIKey of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is JMVIXPMDUYXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-27-16-7-5-14(6-8-16)21(26)12-28-20-18(11-23)17(10-19(25)24(20)21)13-3-2-4-15(22)9-13/h2-9,17,26H,10,12H2,1H3.
What are the key properties of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).