5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C24H15Cl2N3O3S — CID 5269272

About 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269272) has the molecular formula C24H15Cl2N3O3S and a molecular weight of 496.38 g/mol. Its IUPAC name is 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269272
• Molecular Formula: C24H15Cl2N3O3S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 495.02
• IUPAC Name: 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(-c2nc3sc(=Cc4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C24H15Cl2N3O3S/c1-2-11-31-16-6-3-14(4-7-16)22-27-24-29(28-22)23(30)21(33-24)13-17-8-10-20(32-17)18-12-15(25)5-9-19(18)26/h2-10,12-13H,1,11H2
• InChIKey: IHNXACRNFLLECY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269272) is 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3sc(=Cc4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc1.

What is the InChIKey of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is IHNXACRNFLLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S/c1-2-11-31-16-6-3-14(4-7-16)22-27-24-29(28-22)23(30)21(33-24)13-17-8-10-20(32-17)18-12-15(25)5-9-19(18)26/h2-10,12-13H,1,11H2.

What are the key properties of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 496.38 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).