5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H13ClFN3O2S — CID 4988306

IUPAC5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=Cc4c(F)cccc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C20H13ClFN3O2S/c1-2-10-27-13-8-6-12(7-9-13)18-23-20-25(24-18)19(26)17(28-20)11-14-15(21)4-3-5-16(14)22/h2-9,11H,1,10H2
InChIKeyCTKTXCLJZRKGKZ-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.72
Rot. Bonds5

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

5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4988306) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4988306
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=Cc4c(F)cccc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C20H13ClFN3O2S/c1-2-10-27-13-8-6-12(7-9-13)18-23-20-25(24-18)19(26)17(28-20)11-14-15(21)4-3-5-16(14)22/h2-9,11H,1,10H2
InChIKeyCTKTXCLJZRKGKZ-UHFFFAOYSA-N
XLogP3.72
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4988306) is 5-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3sc(=Cc4c(F)cccc4Cl)c(=O)n3n2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is CTKTXCLJZRKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c1-2-10-27-13-8-6-12(7-9-13)18-23-20-25(24-18)19(26)17(28-20)11-14-15(21)4-3-5-16(14)22/h2-9,11H,1,10H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 413.86 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4988306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).