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

C27H31N3O3S — CID 23431111

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

(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23431111) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 23431111
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCC)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C27H31N3O3S/c1-3-5-7-8-18-33-23-15-11-21(12-16-23)25-28-27-30(29-25)26(31)24(34-27)19-20-9-13-22(14-10-20)32-17-6-4-2/h9-16,19H,3-8,17-18H2,1-2H3/b24-19+
• InChIKey: HXJSKLVHMVRTLX-LYBHJNIJSA-N
• XLogP: 5.50
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.50
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 (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 23431111) is (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCC)cc4)c(=O)n3n2)cc1.

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

The InChIKey is HXJSKLVHMVRTLX-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-5-7-8-18-33-23-15-11-21(12-16-23)25-28-27-30(29-25)26(31)24(34-27)19-20-9-13-22(14-10-20)32-17-6-4-2/h9-16,19H,3-8,17-18H2,1-2H3/b24-19+.

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

(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 477.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23431111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).