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

C23H14BrN3O4S — CID 6124756

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

[2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 6124756) has the molecular formula C23H14BrN3O4S and a molecular weight of 508.35 g/mol. Its IUPAC name is [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 6124756
• Molecular Formula: C23H14BrN3O4S
• Molecular Weight: 508.35 g/mol
• Exact Mass: 506.99
• IUPAC Name: [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2n1
• InChI: InChI=1S/C23H14BrN3O4S/c1-13(28)30-19-5-3-2-4-17(19)21-25-23-27(26-21)22(29)20(32-23)12-16-10-11-18(31-16)14-6-8-15(24)9-7-14/h2-12H,1H3/b20-12-
• InChIKey: COCHMYPULMXYBC-NDENLUEZSA-N
• XLogP: 4.31
• TPSA: 86.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.35
LogP ≤ 5	4.31
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-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 6124756) is [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

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

The canonical SMILES for [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2n1.

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

The InChIKey is COCHMYPULMXYBC-NDENLUEZSA-N. The full InChI is InChI=1S/C23H14BrN3O4S/c1-13(28)30-19-5-3-2-4-17(19)21-25-23-27(26-21)22(29)20(32-23)12-16-10-11-18(31-16)14-6-8-15(24)9-7-14/h2-12H,1H3/b20-12-.

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

[2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 508.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 6124756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).