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

C29H31N3O4S — CID 3810104

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

5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3810104) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3810104
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCCCOc1ccc(C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC
• InChI: InChI=1S/C29H31N3O4S/c1-4-5-6-7-8-11-16-35-23-15-14-20(17-24(23)34-3)18-25-28(33)32-29(37-25)30-27(31-32)26-19(2)21-12-9-10-13-22(21)36-26/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3
• InChIKey: WGMAVNGBCVPIPW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3810104) is 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCCCOc1ccc(C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC.

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

The InChIKey is WGMAVNGBCVPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-4-5-6-7-8-11-16-35-23-15-14-20(17-24(23)34-3)18-25-28(33)32-29(37-25)30-27(31-32)26-19(2)21-12-9-10-13-22(21)36-26/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3.

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

5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 517.65 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3810104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).