(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

C23H22N2O4S — CID 42498012

IUPAC(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
SMILESCOc1ccc(OC)c([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22N2O4S/c1-14-4-6-15(7-5-14)23(27)13-30-22-19(12-24)17(11-21(26)25(22)23)18-10-16(28-2)8-9-20(18)29-3/h4-10,17,27H,11,13H2,1-3H3/t17-,23-/m1/s1
InChIKeyDDPVNYXVKAMKQW-UZUQRXQVSA-N
MW422.51 g/mol
LogP3.66
Rot. Bonds4

About (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

(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 (PubChem CID 42498012) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42498012
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(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
SMILESCOc1ccc(OC)c([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22N2O4S/c1-14-4-6-15(7-5-14)23(27)13-30-22-19(12-24)17(11-21(26)25(22)23)18-10-16(28-2)8-9-20(18)29-3/h4-10,17,27H,11,13H2,1-3H3/t17-,23-/m1/s1
InChIKeyDDPVNYXVKAMKQW-UZUQRXQVSA-N
XLogP3.66
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(3R,7S)-7-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497917
(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)-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
(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
(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)-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
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(C)cc2)c1.
What is the InChIKey of (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?
The InChIKey is DDPVNYXVKAMKQW-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-14-4-6-15(7-5-14)23(27)13-30-22-19(12-24)17(11-21(26)25(22)23)18-10-16(28-2)8-9-20(18)29-3/h4-10,17,27H,11,13H2,1-3H3/t17-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42498012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).