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

C18H12N4O5S — CID 3079463

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1
InChIInChI=1S/C18H12N4O5S/c1-25-12-5-3-11(4-6-12)21-16(23)19-17-22(18(21)24)20-15(28-17)10-2-7-13-14(8-10)27-9-26-13/h2-8H,9H2,1H3
InChIKeyKCWNDBNTIRMPGD-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.71
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079463) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079463
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1
InChIInChI=1S/C18H12N4O5S/c1-25-12-5-3-11(4-6-12)21-16(23)19-17-22(18(21)24)20-15(28-17)10-2-7-13-14(8-10)27-9-26-13/h2-8H,9H2,1H3
InChIKeyKCWNDBNTIRMPGD-UHFFFAOYSA-N
XLogP1.71
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079463) is 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is COc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is KCWNDBNTIRMPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c1-25-12-5-3-11(4-6-12)21-16(23)19-17-22(18(21)24)20-15(28-17)10-2-7-13-14(8-10)27-9-26-13/h2-8H,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 396.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).