(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

C24H24N2O5S — CID 42497507

IUPAC(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
SMILESCOc1cc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24N2O5S/c1-14-5-7-16(8-6-14)24(28)13-32-23-18(12-25)17(11-21(27)26(23)24)15-9-19(29-2)22(31-4)20(10-15)30-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24+/m0/s1
InChIKeyLLDYMPFTOLPFGW-BXKMTCNYSA-N
MW452.53 g/mol
LogP3.66
Rot. Bonds5

About (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

(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 (PubChem CID 42497507) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42497507
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(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
SMILESCOc1cc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24N2O5S/c1-14-5-7-16(8-6-14)24(28)13-32-23-18(12-25)17(11-21(27)26(23)24)15-9-19(29-2)22(31-4)20(10-15)30-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24+/m0/s1
InChIKeyLLDYMPFTOLPFGW-BXKMTCNYSA-N
XLogP3.66
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(3S,7R)-3-hydroxy-3-(3-methoxyphenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497465
(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
(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,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
(3R,7R)-7-(2,3-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497758
(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-(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is LLDYMPFTOLPFGW-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-14-5-7-16(8-6-14)24(28)13-32-23-18(12-25)17(11-21(27)26(23)24)15-9-19(29-2)22(31-4)20(10-15)30-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42497507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).