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

C24H24BrN3O3S — CID 5269134

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

5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269134) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269134
• Molecular Formula: C24H24BrN3O3S
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.07
• IUPAC Name: 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3sc(=Cc4cc(Br)ccc4OC)c(=O)n3n2)cc1
• InChI: InChI=1S/C24H24BrN3O3S/c1-3-4-5-6-13-31-19-10-7-16(8-11-19)22-26-24-28(27-22)23(29)21(32-24)15-17-14-18(25)9-12-20(17)30-2/h7-12,14-15H,3-6,13H2,1-2H3
• InChIKey: UOYCTWPWTDAVMC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.10
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 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269134) is 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3sc(=Cc4cc(Br)ccc4OC)c(=O)n3n2)cc1.

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

The InChIKey is UOYCTWPWTDAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-3-4-5-6-13-31-19-10-7-16(8-11-19)22-26-24-28(27-22)23(29)21(32-24)15-17-14-18(25)9-12-20(17)30-2/h7-12,14-15H,3-6,13H2,1-2H3.

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

5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 514.45 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).