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

C17H6Cl4FN3OS — CID 74347765

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

2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 74347765) has the molecular formula C17H6Cl4FN3OS and a molecular weight of 461.13 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 74347765
• Molecular Formula: C17H6Cl4FN3OS
• Molecular Weight: 461.13 g/mol
• Exact Mass: 458.90
• IUPAC Name: 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: O=c1c(=Cc2ccc(Cl)cc2Cl)sc2nc(-c3cc(F)c(Cl)cc3Cl)nn12
• InChI: InChI=1S/C17H6Cl4FN3OS/c18-8-2-1-7(10(19)4-8)3-14-16(26)25-17(27-14)23-15(24-25)9-5-13(22)12(21)6-11(9)20/h1-6H
• InChIKey: VCXXMCAJBUGXGU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 47.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.13
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 74347765) is 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2ccc(Cl)cc2Cl)sc2nc(-c3cc(F)c(Cl)cc3Cl)nn12.

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

The InChIKey is VCXXMCAJBUGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6Cl4FN3OS/c18-8-2-1-7(10(19)4-8)3-14-16(26)25-17(27-14)23-15(24-25)9-5-13(22)12(21)6-11(9)20/h1-6H.

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

2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 461.13 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloro-5-fluorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 74347765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).