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

C31H25N5O4S — CID 4506094

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

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4506094) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4506094
• Molecular Formula: C31H25N5O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.16
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C4COc5ccccc5O4)nn3c2=O)c(C)c1
• InChI: InChI=1S/C31H25N5O4S/c1-3-38-22-13-14-23(19(2)15-22)28-20(17-35(33-28)21-9-5-4-6-10-21)16-27-30(37)36-31(41-27)32-29(34-36)26-18-39-24-11-7-8-12-25(24)40-26/h4-17,26H,3,18H2,1-2H3
• InChIKey: QSWGRATWJUXZMD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4506094) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C4COc5ccccc5O4)nn3c2=O)c(C)c1.

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

The InChIKey is QSWGRATWJUXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4S/c1-3-38-22-13-14-23(19(2)15-22)28-20(17-35(33-28)21-9-5-4-6-10-21)16-27-30(37)36-31(41-27)32-29(34-36)26-18-39-24-11-7-8-12-25(24)40-26/h4-17,26H,3,18H2,1-2H3.

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

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 563.64 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4506094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).