2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H14N4O5S — CID 3502120

About 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3502120) has the molecular formula C22H14N4O5S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3502120
• Molecular Formula: C22H14N4O5S
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.07
• IUPAC Name: 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C22H14N4O5S/c1-30-16-7-5-13(6-8-16)20-23-22-25(24-20)21(27)19(32-22)12-17-9-10-18(31-17)14-3-2-4-15(11-14)26(28)29/h2-12H,1H3
• InChIKey: WPWYHXHYQLZIDM-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3502120) is 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is WPWYHXHYQLZIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O5S/c1-30-16-7-5-13(6-8-16)20-23-22-25(24-20)21(27)19(32-22)12-17-9-10-18(31-17)14-3-2-4-15(11-14)26(28)29/h2-12H,1H3.

What are the key properties of 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 446.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3502120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).