(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

C24H24N2O6S — CID 42497465

IUPAC(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
SMILESCOc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4cc(OC)c(OC)c(OC)c4)CC(=O)N32)c1
InChIInChI=1S/C24H24N2O6S/c1-29-16-7-5-6-15(10-16)24(28)13-33-23-18(12-25)17(11-21(27)26(23)24)14-8-19(30-2)22(32-4)20(9-14)31-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24-/m1/s1
InChIKeyBGVNSOIBADWXNZ-MZNJEOGPSA-N
MW468.53 g/mol
LogP3.36
Rot. Bonds6

About (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

(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 (PubChem CID 42497465) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42497465
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name(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
SMILESCOc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4cc(OC)c(OC)c(OC)c4)CC(=O)N32)c1
InChIInChI=1S/C24H24N2O6S/c1-29-16-7-5-6-15(10-16)24(28)13-33-23-18(12-25)17(11-21(27)26(23)24)14-8-19(30-2)22(32-4)20(9-14)31-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24-/m1/s1
InChIKeyBGVNSOIBADWXNZ-MZNJEOGPSA-N
XLogP3.36
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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-(3-methoxyphenyl)-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497409
(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,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,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
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-(3,4-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-(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@]2(O)CSC3=C(C#N)[C@@H](c4cc(OC)c(OC)c(OC)c4)CC(=O)N32)c1.
What is the InChIKey of (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?
The InChIKey is BGVNSOIBADWXNZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-29-16-7-5-6-15(10-16)24(28)13-33-23-18(12-25)17(11-21(27)26(23)24)14-8-19(30-2)22(32-4)20(9-14)31-3/h5-10,17,28H,11,13H2,1-4H3/t17-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42497465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).