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

C30H23N5O4S — CID 3283935

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3283935) has the molecular formula C30H23N5O4S and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3283935
• Molecular Formula: C30H23N5O4S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.15
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1C
• InChI: InChI=1S/C30H23N5O4S/c1-18-14-19(12-13-22(18)37-2)27-20(16-34(32-27)21-8-4-3-5-9-21)15-26-29(36)35-30(40-26)31-28(33-35)25-17-38-23-10-6-7-11-24(23)39-25/h3-16,25H,17H2,1-2H3
• InChIKey: XZYFCTGJBHDMFW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.38
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-methoxy-3-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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3283935) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-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-methoxy-3-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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1C.

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

The InChIKey is XZYFCTGJBHDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4S/c1-18-14-19(12-13-22(18)37-2)27-20(16-34(32-27)21-8-4-3-5-9-21)15-26-29(36)35-30(40-26)31-28(33-35)25-17-38-23-10-6-7-11-24(23)39-25/h3-16,25H,17H2,1-2H3.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 549.61 g/mol, XLogP of 4.38, 5 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-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3283935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).