(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H20ClN3O2S — CID 23430890

About (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23430890) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 23430890
• Molecular Formula: C23H20ClN3O2S
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.10
• IUPAC Name: (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccc(Cl)cc3)nn2c1=O
• InChI: InChI=1S/C23H20ClN3O2S/c1-2-3-14-29-19-7-5-4-6-17(19)15-20-22(28)27-23(30-20)25-21(26-27)13-10-16-8-11-18(24)12-9-16/h4-13,15H,2-3,14H2,1H3/b13-10+,20-15-
• InChIKey: OWSBGJCOFQWIIL-RATQINRESA-N
• XLogP: 4.70
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 23430890) is (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccc(Cl)cc3)nn2c1=O.

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

The InChIKey is OWSBGJCOFQWIIL-RATQINRESA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-2-3-14-29-19-7-5-4-6-17(19)15-20-22(28)27-23(30-20)25-21(26-27)13-10-16-8-11-18(24)12-9-16/h4-13,15H,2-3,14H2,1H3/b13-10+,20-15-.

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

(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 437.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23430890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).