(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

C21H17ClN2O3S — CID 42497755

IUPAC(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
SMILESCOc1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-27-16-8-2-13(3-9-16)17-10-19(25)24-20(18(17)11-23)28-12-21(24,26)14-4-6-15(22)7-5-14/h2-9,17,26H,10,12H2,1H3/t17-,21-/m1/s1
InChIKeyXZLGMBCYNSZLAJ-DYESRHJHSA-N
MW412.90 g/mol
LogP3.99
Rot. Bonds3

About (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

(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 (PubChem CID 42497755) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42497755
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name(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
SMILESCOc1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-27-16-8-2-13(3-9-16)17-10-19(25)24-20(18(17)11-23)28-12-21(24,26)14-4-6-15(22)7-5-14/h2-9,17,26H,10,12H2,1H3/t17-,21-/m1/s1
InChIKeyXZLGMBCYNSZLAJ-DYESRHJHSA-N
XLogP3.99
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497562
methyl 4-[(3S,7R)-3-(4-chlorophenyl)-8-cyano-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497491
(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)-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,7S)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497923
3-(4-chlorophenyl)-3-hydroxy-5-oxo-7-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23854406
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
(3S,7R)-7-(3-chlorophenyl)-3-(4-chlorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497992
(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,7R)-3-(4-chlorophenyl)-3-hydroxy-7-(3-methoxy-4-propoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497898
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is XZLGMBCYNSZLAJ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-27-16-8-2-13(3-9-16)17-10-19(25)24-20(18(17)11-23)28-12-21(24,26)14-4-6-15(22)7-5-14/h2-9,17,26H,10,12H2,1H3/t17-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.90 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42497755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).