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

C21H16BrN3O5S — CID 75095322

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

acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 75095322) has the molecular formula C21H16BrN3O5S and a molecular weight of 502.35 g/mol. Its IUPAC name is acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 75095322
• Molecular Formula: C21H16BrN3O5S
• Molecular Weight: 502.35 g/mol
• Exact Mass: 501.00
• IUPAC Name: acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)O.CC(=O)Oc1ccccc1-c1nc2sc(=Cc3cccc(Br)c3)c(=O)n2n1
• InChI: InChI=1S/C19H12BrN3O3S.C2H4O2/c1-11(24)26-15-8-3-2-7-14(15)17-21-19-23(22-17)18(25)16(27-19)10-12-5-4-6-13(20)9-12;1-2(3)4/h2-10H,1H3;1H3,(H,3,4)
• InChIKey: NJCGKRAWIVORHS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 110.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	3.14
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-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 75095322) is acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

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

The canonical SMILES for acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)O.CC(=O)Oc1ccccc1-c1nc2sc(=Cc3cccc(Br)c3)c(=O)n2n1.

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

The InChIKey is NJCGKRAWIVORHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S.C2H4O2/c1-11(24)26-15-8-3-2-7-14(15)17-21-19-23(22-17)18(25)16(27-19)10-12-5-4-6-13(20)9-12;1-2(3)4/h2-10H,1H3;1H3,(H,3,4).

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

acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 502.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 75095322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).