[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate

C22H19N3O4S — CID 2139152

About [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate

[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 2139152) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• PubChem CID: 2139152
• Molecular Formula: C22H19N3O4S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.11
• IUPAC Name: [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(/C=c2/sc3nc(-c4ccc(OC(C)C)cc4)nn3c2=O)c1
• InChI: InChI=1S/C22H19N3O4S/c1-13(2)28-17-9-7-16(8-10-17)20-23-22-25(24-20)21(27)19(30-22)12-15-5-4-6-18(11-15)29-14(3)26/h4-13H,1-3H3/b19-12+
• InChIKey: HFJQDUCPXOGGTR-XDHOZWIPSA-N
• XLogP: 3.08
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.08
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 [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

The IUPAC name of [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 2139152) is [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

What is the SMILES notation for [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

The canonical SMILES for [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=c2/sc3nc(-c4ccc(OC(C)C)cc4)nn3c2=O)c1.

What is the InChIKey of [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

The InChIKey is HFJQDUCPXOGGTR-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13(2)28-17-9-7-16(8-10-17)20-23-22-25(24-20)21(27)19(30-22)12-15-5-4-6-18(11-15)29-14(3)26/h4-13H,1-3H3/b19-12+.

What are the key properties of [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 421.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 2139152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).