5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C32H25N5O3S — CID 4506096

About 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4506096) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4506096
• Molecular Formula: C32H25N5O3S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.17
• IUPAC Name: 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1
• InChI: InChI=1S/C32H25N5O3S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-36(34-28)22-10-6-5-7-11-22)17-27-31(38)37-32(41-27)33-30(35-37)29-20(3)25-12-8-9-13-26(25)40-29/h5-18H,4H2,1-3H3
• InChIKey: SCMUEFKOAYCWQM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4506096) is 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1.

What is the InChIKey of 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is SCMUEFKOAYCWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-4-39-23-14-15-24(19(2)16-23)28-21(18-36(34-28)22-10-6-5-7-11-22)17-27-31(38)37-32(41-27)33-30(35-37)29-20(3)25-12-8-9-13-26(25)40-29/h5-18H,4H2,1-3H3.

What are the key properties of 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 559.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4506096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).