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

C20H17ClN4O5S — CID 3079455

IUPAC6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C20H17ClN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3
InChIKeyLGKOTYHCFXZLHW-UHFFFAOYSA-N
MW460.90 g/mol
LogP3.04
Rot. Bonds6

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

6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079455) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079455
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc3s2)cc1OC
InChIInChI=1S/C20H17ClN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3
InChIKeyLGKOTYHCFXZLHW-UHFFFAOYSA-N
XLogP3.04
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079455) is 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is CCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc3s2)cc1OC.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is LGKOTYHCFXZLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 460.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).