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

C33H23N5O2S — CID 5269225

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

5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269225) has the molecular formula C33H23N5O2S and a molecular weight of 553.65 g/mol. Its IUPAC name is 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269225
• Molecular Formula: C33H23N5O2S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc5ccccc5c4)c(=O)n3n2)cc1
• InChI: InChI=1S/C33H23N5O2S/c1-2-18-40-28-16-14-23(15-17-28)31-34-33-38(36-31)32(39)29(41-33)20-26-21-37(27-10-4-3-5-11-27)35-30(26)25-13-12-22-8-6-7-9-24(22)19-25/h2-17,19-21H,1,18H2
• InChIKey: WCDAEHHZWDWHSP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269225) is 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc5ccccc5c4)c(=O)n3n2)cc1.

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

The InChIKey is WCDAEHHZWDWHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O2S/c1-2-18-40-28-16-14-23(15-17-28)31-34-33-38(36-31)32(39)29(41-33)20-26-21-37(27-10-4-3-5-11-27)35-30(26)25-13-12-22-8-6-7-9-24(22)19-25/h2-17,19-21H,1,18H2.

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

5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 553.65 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).