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

C24H23N3O5S — CID 5113977

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

[2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 5113977) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[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: [2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• PubChem CID: 5113977
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: [2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• SMILES: CCOc1cc(C=c2sc3nc(-c4ccc(OC(C)C)cc4)nn3c2=O)ccc1OC(C)=O
• InChI: InChI=1S/C24H23N3O5S/c1-5-30-20-12-16(6-11-19(20)32-15(4)28)13-21-23(29)27-24(33-21)25-22(26-27)17-7-9-18(10-8-17)31-14(2)3/h6-14H,5H2,1-4H3
• InChIKey: HMVNXQRQNQAAFT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 92.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[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 [2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 5113977) is [2-ethoxy-4-[[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 [2-ethoxy-4-[[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 [2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is CCOc1cc(C=c2sc3nc(-c4ccc(OC(C)C)cc4)nn3c2=O)ccc1OC(C)=O.

What is the InChIKey of [2-ethoxy-4-[[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 HMVNXQRQNQAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-5-30-20-12-16(6-11-19(20)32-15(4)28)13-21-23(29)27-24(33-21)25-22(26-27)17-7-9-18(10-8-17)31-14(2)3/h6-14H,5H2,1-4H3.

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

[2-ethoxy-4-[[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 465.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[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 5113977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).