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

C27H24ClN3O3S — CID 23431080

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

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23431080) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 23431080
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C27H24ClN3O3S/c1-2-3-4-5-16-33-21-12-8-19(9-13-21)25-29-27-31(30-25)26(32)24(35-27)17-22-14-15-23(34-22)18-6-10-20(28)11-7-18/h6-15,17H,2-5,16H2,1H3/b24-17+
• InChIKey: KNZHDAJVVUXEDA-JJIBRWJFSA-N
• XLogP: 6.24
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 23431080) is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1.

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

The InChIKey is KNZHDAJVVUXEDA-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-2-3-4-5-16-33-21-12-8-19(9-13-21)25-29-27-31(30-25)26(32)24(35-27)17-22-14-15-23(34-22)18-6-10-20(28)11-7-18/h6-15,17H,2-5,16H2,1H3/b24-17+.

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

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 506.03 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23431080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).