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

C24H22N2O5S — CID 42497531

IUPACmethyl 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
SMILESCCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(C(=O)OC)cc4)CC(=O)N32)cc1
InChIInChI=1S/C24H22N2O5S/c1-3-31-18-10-8-17(9-11-18)24(29)14-32-22-20(13-25)19(12-21(27)26(22)24)15-4-6-16(7-5-15)23(28)30-2/h4-11,19,29H,3,12,14H2,1-2H3/t19-,24-/m0/s1
InChIKeyRTNZBEYJDUTBKU-CYFREDJKSA-N
MW450.52 g/mol
LogP3.52
Rot. Bonds5

About 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

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 (PubChem CID 42497531) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID42497531
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Namemethyl 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
SMILESCCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(C(=O)OC)cc4)CC(=O)N32)cc1
InChIInChI=1S/C24H22N2O5S/c1-3-31-18-10-8-17(9-11-18)24(29)14-32-22-20(13-25)19(12-21(27)26(22)24)15-4-6-16(7-5-15)23(28)30-2/h4-11,19,29H,3,12,14H2,1-2H3/t19-,24-/m0/s1
InChIKeyRTNZBEYJDUTBKU-CYFREDJKSA-N
XLogP3.52
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
methyl 4-[(3S,7R)-3-(4-chlorophenyl)-8-cyano-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497491
(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
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-(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-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-(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
(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)-3,7-bis(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497379
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(C(=O)OC)cc4)CC(=O)N32)cc1.
What is the InChIKey of 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?
The InChIKey is RTNZBEYJDUTBKU-CYFREDJKSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-3-31-18-10-8-17(9-11-18)24(29)14-32-22-20(13-25)19(12-21(27)26(22)24)15-4-6-16(7-5-15)23(28)30-2/h4-11,19,29H,3,12,14H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42497531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).