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

C23H18ClN3O3S — CID 6318394

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

(5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6318394) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 6318394
• Molecular Formula: C23H18ClN3O3S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.08
• IUPAC Name: (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1OC
• InChI: InChI=1S/C23H18ClN3O3S/c1-3-12-30-18-10-6-16(13-19(18)29-2)14-20-22(28)27-23(31-20)25-21(26-27)11-7-15-4-8-17(24)9-5-15/h3-11,13-14H,1,12H2,2H3/b11-7+,20-14+
• InChIKey: YMOGUNCXNUFWMX-OIFMPOKBSA-N
• XLogP: 4.10
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6318394) is (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1OC.

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

The InChIKey is YMOGUNCXNUFWMX-OIFMPOKBSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-3-12-30-18-10-6-16(13-19(18)29-2)14-20-22(28)27-23(31-20)25-21(26-27)11-7-15-4-8-17(24)9-5-15/h3-11,13-14H,1,12H2,2H3/b11-7+,20-14+.

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

(5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 451.94 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).