[2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C28H19N3O4S — CID 19260567

About [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

[2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 19260567) has the molecular formula C28H19N3O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 19260567
• Molecular Formula: C28H19N3O4S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.11
• IUPAC Name: [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1nc2s/c(=C/C3=Cc4ccccc4OC3c3ccccc3)c(=O)n2n1
• InChI: InChI=1S/C28H19N3O4S/c1-17(32)34-23-14-8-6-12-21(23)26-29-28-31(30-26)27(33)24(36-28)16-20-15-19-11-5-7-13-22(19)35-25(20)18-9-3-2-4-10-18/h2-16,25H,1H3/b24-16+
• InChIKey: GQOWAVHEBYCCSP-LFVJCYFKSA-N
• XLogP: 4.46
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 19260567) is [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

What is the SMILES notation for [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The canonical SMILES for [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2s/c(=C/C3=Cc4ccccc4OC3c3ccccc3)c(=O)n2n1.

What is the InChIKey of [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The InChIKey is GQOWAVHEBYCCSP-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H19N3O4S/c1-17(32)34-23-14-8-6-12-21(23)26-29-28-31(30-26)27(33)24(36-28)16-20-15-19-11-5-7-13-22(19)35-25(20)18-9-3-2-4-10-18/h2-16,25H,1H3/b24-16+.

What are the key properties of [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

[2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 493.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E)-6-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 19260567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).