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

C21H11ClN4O4S — CID 3319606

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

2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3319606) has the molecular formula C21H11ClN4O4S and a molecular weight of 450.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-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-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3319606
• Molecular Formula: C21H11ClN4O4S
• Molecular Weight: 450.86 g/mol
• Exact Mass: 450.02
• IUPAC Name: 2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3cccc(Cl)c3)nn12
• InChI: InChI=1S/C21H11ClN4O4S/c22-14-5-1-4-13(9-14)19-23-21-25(24-19)20(27)18(31-21)11-16-7-8-17(30-16)12-3-2-6-15(10-12)26(28)29/h1-11H
• InChIKey: AHWUCQJWESBORU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 103.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.86
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-chlorophenyl)-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-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3319606) is 2-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3cccc(Cl)c3)nn12.

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

The InChIKey is AHWUCQJWESBORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN4O4S/c22-14-5-1-4-13(9-14)19-23-21-25(24-19)20(27)18(31-21)11-16-7-8-17(30-16)12-3-2-6-15(10-12)26(28)29/h1-11H.

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

2-(3-chlorophenyl)-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 450.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-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 3319606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).