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

C33H29N5O3S — CID 4508490

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

2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4508490) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4508490
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)c(=O)n3n2)cc1
• InChI: InChI=1S/C33H29N5O3S/c1-3-4-16-40-27-13-10-22(11-14-27)31-34-33-38(36-31)32(39)29(42-33)19-25-20-37(26-8-6-5-7-9-26)35-30(25)23-12-15-28-24(18-23)17-21(2)41-28/h5-15,18-21H,3-4,16-17H2,1-2H3
• InChIKey: NFLUDXLSMZMICL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4508490) is 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)c(=O)n3n2)cc1.

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

The InChIKey is NFLUDXLSMZMICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-3-4-16-40-27-13-10-22(11-14-27)31-34-33-38(36-31)32(39)29(42-33)19-25-20-37(26-8-6-5-7-9-26)35-30(25)23-12-15-28-24(18-23)17-21(2)41-28/h5-15,18-21H,3-4,16-17H2,1-2H3.

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

2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 575.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4508490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).