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

C26H29N3O3S — CID 4277477

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

5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4277477) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4277477
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4OCCCC)c(=O)n3n2)cc1
• InChI: InChI=1S/C26H29N3O3S/c1-3-5-9-17-31-21-14-12-19(13-15-21)24-27-26-29(28-24)25(30)23(33-26)18-20-10-7-8-11-22(20)32-16-6-4-2/h7-8,10-15,18H,3-6,9,16-17H2,1-2H3
• InChIKey: XWWDJYJIVRVFJK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4277477) is 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4OCCCC)c(=O)n3n2)cc1.

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

The InChIKey is XWWDJYJIVRVFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-5-9-17-31-21-14-12-19(13-15-21)24-27-26-29(28-24)25(30)23(33-26)18-20-10-7-8-11-22(20)32-16-6-4-2/h7-8,10-15,18H,3-6,9,16-17H2,1-2H3.

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

5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 463.60 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4277477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).