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

C26H27N3O3S — CID 3324488

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

2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3324488) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3324488
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3sc(=CC=Cc4ccccc4OC)c(=O)n3n2)cc1
• InChI: InChI=1S/C26H27N3O3S/c1-3-4-5-8-18-32-21-16-14-20(15-17-21)24-27-26-29(28-24)25(30)23(33-26)13-9-11-19-10-6-7-12-22(19)31-2/h6-7,9-17H,3-5,8,18H2,1-2H3
• InChIKey: JXEAFLJTZGBTBB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.00
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 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3324488) is 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3sc(=CC=Cc4ccccc4OC)c(=O)n3n2)cc1.

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

The InChIKey is JXEAFLJTZGBTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-4-5-8-18-32-21-16-14-20(15-17-21)24-27-26-29(28-24)25(30)23(33-26)13-9-11-19-10-6-7-12-22(19)31-2/h6-7,9-17H,3-5,8,18H2,1-2H3.

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

2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 461.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3324488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).