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

C22H20FN3O2S — CID 3666006

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

5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3666006) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3666006
• Molecular Formula: C22H20FN3O2S
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.13
• IUPAC Name: 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4F)c(=O)n3n2)cc1
• InChI: InChI=1S/C22H20FN3O2S/c1-2-3-6-13-28-17-11-9-15(10-12-17)20-24-22-26(25-20)21(27)19(29-22)14-16-7-4-5-8-18(16)23/h4-5,7-12,14H,2-3,6,13H2,1H3
• InChIKey: NNRHEPHFWNOSRR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	4.07
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-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3666006) is 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(-c2nc3sc(=Cc4ccccc4F)c(=O)n3n2)cc1.

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

The InChIKey is NNRHEPHFWNOSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-3-6-13-28-17-11-9-15(10-12-17)20-24-22-26(25-20)21(27)19(29-22)14-16-7-4-5-8-18(16)23/h4-5,7-12,14H,2-3,6,13H2,1H3.

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

5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 409.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3666006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).