acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C24H23N3O5S — CID 45128288

About acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 45128288) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 45128288
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)O.CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2n1
• InChI: InChI=1S/C22H19N3O3S.C2H4O2/c1-13(2)16-10-8-15(9-11-16)12-19-21(27)25-22(29-19)23-20(24-25)17-6-4-5-7-18(17)28-14(3)26;1-2(3)4/h4-13H,1-3H3;1H3,(H,3,4)/b19-12-
• InChIKey: ILZZCULSSJYCDO-JHMJKTBASA-N
• XLogP: 3.51
• TPSA: 110.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
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 acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 45128288) is acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

What is the SMILES notation for acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The canonical SMILES for acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)O.CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2n1.

What is the InChIKey of acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The InChIKey is ILZZCULSSJYCDO-JHMJKTBASA-N. The full InChI is InChI=1S/C22H19N3O3S.C2H4O2/c1-13(2)16-10-8-15(9-11-16)12-19-21(27)25-22(29-19)23-20(24-25)17-6-4-5-7-18(17)28-14(3)26;1-2(3)4/h4-13H,1-3H3;1H3,(H,3,4)/b19-12-;.

What are the key properties of acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 465.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 45128288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).