7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one

C21H20N2O6S — CID 46949252

IUPAC7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
SMILESCOc1ccc(-c2nsc3c2NC(=O)CC3c2cc(OC)c(O)c(O)c2OC)cc1
InChIInChI=1S/C21H20N2O6S/c1-27-11-6-4-10(5-7-11)16-17-21(30-23-16)13(9-15(24)22-17)12-8-14(28-2)18(25)19(26)20(12)29-3/h4-8,13,25-26H,9H2,1-3H3,(H,22,24)
InChIKeyCIBOJYQAQQYYAU-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.72
Rot. Bonds5

About 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one

7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one (PubChem CID 46949252) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
PubChem CID46949252
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
SMILESCOc1ccc(-c2nsc3c2NC(=O)CC3c2cc(OC)c(O)c(O)c2OC)cc1
InChIInChI=1S/C21H20N2O6S/c1-27-11-6-4-10(5-7-11)16-17-21(30-23-16)13(9-15(24)22-17)12-8-14(28-2)18(25)19(26)20(12)29-3/h4-8,13,25-26H,9H2,1-3H3,(H,22,24)
InChIKeyCIBOJYQAQQYYAU-UHFFFAOYSA-N
XLogP3.72
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one (CID 46949252) is 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one is COc1ccc(-c2nsc3c2NC(=O)CC3c2cc(OC)c(O)c(O)c2OC)cc1.
What is the InChIKey of 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is CIBOJYQAQQYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-11-6-4-10(5-7-11)16-17-21(30-23-16)13(9-15(24)22-17)12-8-14(28-2)18(25)19(26)20(12)29-3/h4-8,13,25-26H,9H2,1-3H3,(H,22,24).
What are the key properties of 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one?
7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 428.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 46949252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).