(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

C24H24N2O6S — CID 42497445

IUPAC(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
SMILESCCOc1cc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C24H24N2O6S/c1-4-32-20-9-14(5-7-18(20)27)16-11-22(28)26-23(17(16)12-25)33-13-24(26,29)15-6-8-19(30-2)21(10-15)31-3/h5-10,16,27,29H,4,11,13H2,1-3H3/t16-,24-/m1/s1
InChIKeyUGBZSKPNSYCGHT-VOIUYBSRSA-N
MW468.53 g/mol
LogP3.45
Rot. Bonds6

About (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

(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 (PubChem CID 42497445) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42497445
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name(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
SMILESCCOc1cc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C24H24N2O6S/c1-4-32-20-9-14(5-7-18(20)27)16-11-22(28)26-23(17(16)12-25)33-13-24(26,29)15-6-8-19(30-2)21(10-15)31-3/h5-10,16,27,29H,4,11,13H2,1-3H3/t16-,24-/m1/s1
InChIKeyUGBZSKPNSYCGHT-VOIUYBSRSA-N
XLogP3.45
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
(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
(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
(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)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497437
(3S,7S)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497439
(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
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,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497669
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of (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?
The InChIKey is UGBZSKPNSYCGHT-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-4-32-20-9-14(5-7-18(20)27)16-11-22(28)26-23(17(16)12-25)33-13-24(26,29)15-6-8-19(30-2)21(10-15)31-3/h5-10,16,27,29H,4,11,13H2,1-3H3/t16-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).