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

C20H17N5O7S — CID 3079467

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

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079467) has the molecular formula C20H17N5O7S and a molecular weight of 471.45 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
• PubChem CID: 3079467
• Molecular Formula: C20H17N5O7S
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.08
• IUPAC Name: 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
• SMILES: CCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc([N+](=O)[O-])cc4)c(=O)nc3s2)cc1OC
• InChI: InChI=1S/C20H17N5O7S/c1-4-32-16-14(30-2)9-11(10-15(16)31-3)17-22-24-19(33-17)21-18(26)23(20(24)27)12-5-7-13(8-6-12)25(28)29/h5-10H,4H2,1-3H3
• InChIKey: DSBALTFVDYVYNA-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 140.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[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-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079467) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[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-nitrophenyl)-[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-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is CCOc1c(OC)cc(-c2nn3c(=O)n(-c4ccc([N+](=O)[O-])cc4)c(=O)nc3s2)cc1OC.

What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?

The InChIKey is DSBALTFVDYVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7S/c1-4-32-16-14(30-2)9-11(10-15(16)31-3)17-22-24-19(33-17)21-18(26)23(20(24)27)12-5-7-13(8-6-12)25(28)29/h5-10H,4H2,1-3H3.

What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 471.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).