6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C20H16N4O6S — CID 3574068

About 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 3574068) has the molecular formula C20H16N4O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

• Compound Name: 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
• PubChem CID: 3574068
• Molecular Formula: C20H16N4O6S
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.08
• IUPAC Name: 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
• SMILES: COc1cc(-c2nnc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n23)cc(OC)c1OC
• InChI: InChI=1S/C20H16N4O6S/c1-28-14-9-12(10-15(29-2)17(14)30-3)18-21-22-20-23(18)19(25)16(31-20)8-11-5-4-6-13(7-11)24(26)27/h4-10H,1-3H3
• InChIKey: RRZSTGSOKULVAV-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 118.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?

The IUPAC name of 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 3574068) is 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

What is the SMILES notation for 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?

The canonical SMILES for 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is COc1cc(-c2nnc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n23)cc(OC)c1OC.

What is the InChIKey of 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?

The InChIKey is RRZSTGSOKULVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6S/c1-28-14-9-12(10-15(29-2)17(14)30-3)18-21-22-20-23(18)19(25)16(31-20)8-11-5-4-6-13(7-11)24(26)27/h4-10H,1-3H3.

What are the key properties of 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?

6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 440.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 3574068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).