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

C22H20N2O3S — CID 42497562

IUPAC(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C)cc4)CC(=O)N32)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-3-5-15(6-4-14)18-11-20(25)24-21(19(18)12-23)28-13-22(24,26)16-7-9-17(27-2)10-8-16/h3-10,18,26H,11,13H2,1-2H3/t18-,22-/m1/s1
InChIKeyMUADNTGFQBFBJP-XMSQKQJNSA-N
MW392.48 g/mol
LogP3.65
Rot. Bonds3

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

(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497562) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42497562
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C)cc4)CC(=O)N32)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-3-5-15(6-4-14)18-11-20(25)24-21(19(18)12-23)28-13-22(24,26)16-7-9-17(27-2)10-8-16/h3-10,18,26H,11,13H2,1-2H3/t18-,22-/m1/s1
InChIKeyMUADNTGFQBFBJP-XMSQKQJNSA-N
XLogP3.65
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,7R)-7-(4-chlorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497352
(3S,7R)-3-(4-chlorophenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497755
(3R,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497840
(3S,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497866
(3R,7S)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497868
(3S,7R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497730
(3S,7R)-7-(2,5-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42498012
(3S,7S)-3-hydroxy-3-(4-methylphenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497507
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
(3R,7R)-7-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497572
(3R,7S)-3,7-bis(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497379
(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 92669503

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497562) is (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(C)cc4)CC(=O)N32)cc1.
What is the InChIKey of (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is MUADNTGFQBFBJP-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-3-5-15(6-4-14)18-11-20(25)24-21(19(18)12-23)28-13-22(24,26)16-7-9-17(27-2)10-8-16/h3-10,18,26H,11,13H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).