2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C32H23N5O3S — CID 4509118

About 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4509118) has the molecular formula C32H23N5O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4509118
• Molecular Formula: C32H23N5O3S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.15
• IUPAC Name: 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1
• InChI: InChI=1S/C32H23N5O3S/c1-3-17-39-24-15-13-21(14-16-24)28-22(19-36(34-28)23-9-5-4-6-10-23)18-27-31(38)37-32(41-27)33-30(35-37)29-20(2)25-11-7-8-12-26(25)40-29/h3-16,18-19H,1,17H2,2H3
• InChIKey: ACSKFIJFSZFPDS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4509118) is 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1.

What is the InChIKey of 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is ACSKFIJFSZFPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O3S/c1-3-17-39-24-15-13-21(14-16-24)28-22(19-36(34-28)23-9-5-4-6-10-23)18-27-31(38)37-32(41-27)33-30(35-37)29-20(2)25-11-7-8-12-26(25)40-29/h3-16,18-19H,1,17H2,2H3.

What are the key properties of 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 557.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4509118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).