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

C24H25N3O2S — CID 3335646

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

5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3335646) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3335646
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccccc1C=c1sc2nc(-c3ccc(C)cc3)nn2c1=O
• InChI: InChI=1S/C24H25N3O2S/c1-3-4-5-8-15-29-20-10-7-6-9-19(20)16-21-23(28)27-24(30-21)25-22(26-27)18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3
• InChIKey: SMWNYJNNTFHGLL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3335646) is 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccccc1C=c1sc2nc(-c3ccc(C)cc3)nn2c1=O.

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

The InChIKey is SMWNYJNNTFHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-3-4-5-8-15-29-20-10-7-6-9-19(20)16-21-23(28)27-24(30-21)25-22(26-27)18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3.

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

5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 419.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3335646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).