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

C20H14BrN3O2S — CID 4078552

IUPAC2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccccc1C=c1sc2nc(-c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C20H14BrN3O2S/c1-2-11-26-16-6-4-3-5-14(16)12-17-19(25)24-20(27-17)22-18(23-24)13-7-9-15(21)10-8-13/h2-10,12H,1,11H2
InChIKeyZZCPAUZYRMGCJI-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.69
Rot. Bonds5

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

2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4078552) has the molecular formula C20H14BrN3O2S and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4078552
Molecular FormulaC20H14BrN3O2S
Molecular Weight440.32 g/mol
Exact Mass439.00
IUPAC Name2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccccc1C=c1sc2nc(-c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C20H14BrN3O2S/c1-2-11-26-16-6-4-3-5-14(16)12-17-19(25)24-20(27-17)22-18(23-24)13-7-9-15(21)10-8-13/h2-10,12H,1,11H2
InChIKeyZZCPAUZYRMGCJI-UHFFFAOYSA-N
XLogP3.69
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.69
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 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4078552) is 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccccc1C=c1sc2nc(-c3ccc(Br)cc3)nn2c1=O.
What is the InChIKey of 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZZCPAUZYRMGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2S/c1-2-11-26-16-6-4-3-5-14(16)12-17-19(25)24-20(27-17)22-18(23-24)13-7-9-15(21)10-8-13/h2-10,12H,1,11H2.
What are the key properties of 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 440.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4078552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).