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

C33H29N5O2S2 — CID 5269244

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

5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269244) has the molecular formula C33H29N5O2S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-[[3-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269244
• Molecular Formula: C33H29N5O2S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.18
• IUPAC Name: 5-[[3-(4-butylsulfanylphenyl)-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-c4ccc(SCCCC)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C33H29N5O2S2/c1-3-5-20-41-28-17-13-23(14-18-28)30-25(22-37(35-30)26-9-7-6-8-10-26)21-29-32(39)38-33(42-29)34-31(36-38)24-11-15-27(16-12-24)40-19-4-2/h4,6-18,21-22H,2-3,5,19-20H2,1H3
• InChIKey: LFKWXGOKNSOKKZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269244) is 5-[[3-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-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-c4ccc(SCCCC)cc4)c(=O)n3n2)cc1.

What is the InChIKey of 5-[[3-(4-butylsulfanylphenyl)-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 LFKWXGOKNSOKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2S2/c1-3-5-20-41-28-17-13-23(14-18-28)30-25(22-37(35-30)26-9-7-6-8-10-26)21-29-32(39)38-33(42-29)34-31(36-38)24-11-15-27(16-12-24)40-19-4-2/h4,6-18,21-22H,2-3,5,19-20H2,1H3.

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

5-[[3-(4-butylsulfanylphenyl)-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 591.76 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butylsulfanylphenyl)-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 5269244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).