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

C17H6Cl3FN4O3S — CID 24895571

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

(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 24895571) has the molecular formula C17H6Cl3FN4O3S and a molecular weight of 471.68 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 24895571
• Molecular Formula: C17H6Cl3FN4O3S
• Molecular Weight: 471.68 g/mol
• Exact Mass: 469.92
• IUPAC Name: (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: O=c1/c(=C/c2cc([N+](=O)[O-])ccc2Cl)sc2nc(-c3cc(F)c(Cl)cc3Cl)nn12
• InChI: InChI=1S/C17H6Cl3FN4O3S/c18-10-2-1-8(25(27)28)3-7(10)4-14-16(26)24-17(29-14)22-15(23-24)9-5-13(21)12(20)6-11(9)19/h1-6H/b14-4-
• InChIKey: YQCMGDPIMPJLNR-CPSFFCFKSA-N
• XLogP: 4.37
• TPSA: 90.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 24895571) is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2cc([N+](=O)[O-])ccc2Cl)sc2nc(-c3cc(F)c(Cl)cc3Cl)nn12.

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

The InChIKey is YQCMGDPIMPJLNR-CPSFFCFKSA-N. The full InChI is InChI=1S/C17H6Cl3FN4O3S/c18-10-2-1-8(25(27)28)3-7(10)4-14-16(26)24-17(29-14)22-15(23-24)9-5-13(21)12(20)6-11(9)19/h1-6H/b14-4-.

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

(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 471.68 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 24895571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).