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

C25H26N2O5S — CID 42497609

IUPAC(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC)c(OCC)c4)CC(=O)N32)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-31-18-9-7-17(8-10-18)25(29)15-33-24-20(14-26)19(13-23(28)27(24)25)16-6-11-21(30-3)22(12-16)32-5-2/h6-12,19,29H,4-5,13,15H2,1-3H3/t19-,25-/m0/s1
InChIKeyJBHIIHORJRUKCX-DFBJGRDBSA-N
MW466.56 g/mol
LogP4.14
Rot. Bonds7

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

(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497609) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42497609
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC)c(OCC)c4)CC(=O)N32)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-31-18-9-7-17(8-10-18)25(29)15-33-24-20(14-26)19(13-23(28)27(24)25)16-6-11-21(30-3)22(12-16)32-5-2/h6-12,19,29H,4-5,13,15H2,1-3H3/t19-,25-/m0/s1
InChIKeyJBHIIHORJRUKCX-DFBJGRDBSA-N
XLogP4.14
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604442
(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)-7-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497445
7-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604490
(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)-7-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497968
methyl 4-[(3R,7S)-8-cyano-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497531
(3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497734
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497609) is (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC)c(OCC)c4)CC(=O)N32)cc1.
What is the InChIKey of (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is JBHIIHORJRUKCX-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-4-31-18-9-7-17(8-10-18)25(29)15-33-24-20(14-26)19(13-23(28)27(24)25)16-6-11-21(30-3)22(12-16)32-5-2/h6-12,19,29H,4-5,13,15H2,1-3H3/t19-,25-/m0/s1.
What are the key properties of (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 466.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).