5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H22N4O5S — CID 5269256

About 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269256) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269256
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C26H22N4O5S/c1-2-3-6-15-34-18-11-9-17(10-12-18)24-27-26-29(28-24)25(31)23(36-26)16-19-13-14-22(35-19)20-7-4-5-8-21(20)30(32)33/h4-5,7-14,16H,2-3,6,15H2,1H3
• InChIKey: IGSDZEDHECKDIH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269256) is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1.

What is the InChIKey of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is IGSDZEDHECKDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-2-3-6-15-34-18-11-9-17(10-12-18)24-27-26-29(28-24)25(31)23(36-26)16-19-13-14-22(35-19)20-7-4-5-8-21(20)30(32)33/h4-5,7-14,16H,2-3,6,15H2,1H3.

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

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 502.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).