(5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H19Cl2N3O3S — CID 34313295

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

(5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 34313295) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 34313295
• Molecular Formula: C25H19Cl2N3O3S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.05
• IUPAC Name: (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C25H19Cl2N3O3S/c1-2-3-13-32-16-9-7-15(8-10-16)23-28-25-30(29-23)24(31)21(34-25)14-17-11-12-20(33-17)18-5-4-6-19(26)22(18)27/h4-12,14H,2-3,13H2,1H3/b21-14-
• InChIKey: VLVJSUQWOYZMIE-STZFKDTASA-N
• XLogP: 6.11
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	6.11
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 (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 34313295) is (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1.

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

The InChIKey is VLVJSUQWOYZMIE-STZFKDTASA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c1-2-3-13-32-16-9-7-15(8-10-16)23-28-25-30(29-23)24(31)21(34-25)14-17-11-12-20(33-17)18-5-4-6-19(26)22(18)27/h4-12,14H,2-3,13H2,1H3/b21-14-.

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

(5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 512.42 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-butoxyphenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 34313295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).