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

C20H18N4O6S — CID 3079462

IUPAC6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1ccc(-n2c(=O)nc3sc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1
InChIInChI=1S/C20H18N4O6S/c1-27-13-7-5-12(6-8-13)23-18(25)21-19-24(20(23)26)22-17(31-19)11-9-14(28-2)16(30-4)15(10-11)29-3/h5-10H,1-4H3
InChIKeyKPZDBDABVSGCJH-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.00
Rot. Bonds6

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

6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079462) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079462
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1ccc(-n2c(=O)nc3sc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1
InChIInChI=1S/C20H18N4O6S/c1-27-13-7-5-12(6-8-13)23-18(25)21-19-24(20(23)26)22-17(31-19)11-9-14(28-2)16(30-4)15(10-11)29-3/h5-10H,1-4H3
InChIKeyKPZDBDABVSGCJH-UHFFFAOYSA-N
XLogP2.00
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079462) is 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is COc1ccc(-n2c(=O)nc3sc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is KPZDBDABVSGCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-27-13-7-5-12(6-8-13)23-18(25)21-19-24(20(23)26)22-17(31-19)11-9-14(28-2)16(30-4)15(10-11)29-3/h5-10H,1-4H3.
What are the key properties of 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 442.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).