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

C22H19Cl2N3O2S — CID 3801706

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

2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3801706) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3801706
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccccc1C=c1sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-2-3-6-11-29-18-8-5-4-7-14(18)12-19-21(28)27-22(30-19)25-20(26-27)16-10-9-15(23)13-17(16)24/h4-5,7-10,12-13H,2-3,6,11H2,1H3
• InChIKey: VQKLWHMPEFVOGG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.24
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 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3801706) is 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccccc1C=c1sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O.

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

The InChIKey is VQKLWHMPEFVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-2-3-6-11-29-18-8-5-4-7-14(18)12-19-21(28)27-22(30-19)25-20(26-27)16-10-9-15(23)13-17(16)24/h4-5,7-10,12-13H,2-3,6,11H2,1H3.

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

2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 460.39 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3801706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).