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

C23H23N3O2S — CID 3677078

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

5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3677078) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3677078
• Molecular Formula: C23H23N3O2S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.15
• IUPAC Name: 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C23H23N3O2S/c1-2-3-4-8-15-28-19-13-11-18(12-14-19)21-24-23-26(25-21)22(27)20(29-23)16-17-9-6-5-7-10-17/h5-7,9-14,16H,2-4,8,15H2,1H3
• InChIKey: SKNCRLLICZCCNV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	4.32
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-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3677078) is 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4)c(=O)n3n2)cc1.

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

The InChIKey is SKNCRLLICZCCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-2-3-4-8-15-28-19-13-11-18(12-14-19)21-24-23-26(25-21)22(27)20(29-23)16-17-9-6-5-7-10-17/h5-7,9-14,16H,2-4,8,15H2,1H3.

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

5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 405.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3677078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).