2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C21H20N4O6S — CID 3079464

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(OC)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C21H20N4O6S/c1-5-31-17-15(29-3)10-12(11-16(17)30-4)18-23-25-20(32-18)22-19(26)24(21(25)27)13-6-8-14(28-2)9-7-13/h6-11H,5H2,1-4H3
InChIKeyWFFZHWZQSGOFTD-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.39
Rot. Bonds7

About 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079464) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079464
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(OC)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C21H20N4O6S/c1-5-31-17-15(29-3)10-12(11-16(17)30-4)18-23-25-20(32-18)22-19(26)24(21(25)27)13-6-8-14(28-2)9-7-13/h6-11H,5H2,1-4H3
InChIKeyWFFZHWZQSGOFTD-UHFFFAOYSA-N
XLogP2.39
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079464) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is CCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(OC)cc4)c(=O)nc3s2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is WFFZHWZQSGOFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-5-31-17-15(29-3)10-12(11-16(17)30-4)18-23-25-20(32-18)22-19(26)24(21(25)27)13-6-8-14(28-2)9-7-13/h6-11H,5H2,1-4H3.
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 456.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).