(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H20FN3O4S — CID 18821589

About (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821589) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821589
• Molecular Formula: C27H20FN3O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.12
• IUPAC Name: (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1OC
• InChI: InChI=1S/C27H20FN3O4S/c1-3-14-34-22-11-4-17(15-23(22)33-2)5-13-25-29-27-31(30-25)26(32)24(36-27)16-20-10-12-21(35-20)18-6-8-19(28)9-7-18/h3-13,15-16H,1,14H2,2H3/b13-5+,24-16-
• InChIKey: NDOFSZPQXDWBEX-HUGANPSQSA-N
• XLogP: 4.84
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821589) is (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1OC.

What is the InChIKey of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is NDOFSZPQXDWBEX-HUGANPSQSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-3-14-34-22-11-4-17(15-23(22)33-2)5-13-25-29-27-31(30-25)26(32)24(36-27)16-20-10-12-21(35-20)18-6-8-19(28)9-7-18/h3-13,15-16H,1,14H2,2H3/b13-5+,24-16-.

What are the key properties of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 501.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).