3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C17H12BrIN2O4S — CID 4772109

About 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772109) has the molecular formula C17H12BrIN2O4S and a molecular weight of 547.17 g/mol. Its IUPAC name is 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4772109
• Molecular Formula: C17H12BrIN2O4S
• Molecular Weight: 547.17 g/mol
• Exact Mass: 545.87
• IUPAC Name: 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2cc(I)c(Br)o2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C17H12BrIN2O4S/c1-2-21-15(22)13(8-11-7-12(19)14(18)25-11)26-17(21)20-10-5-3-4-9(6-10)16(23)24/h3-8H,2H2,1H3,(H,23,24)/b13-8?,20-17-
• InChIKey: BNAKNDVEVUOCDL-MXXBPTPXSA-N
• XLogP: 4.97
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.17
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772109) is 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2cc(I)c(Br)o2)S/C1=N\c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is BNAKNDVEVUOCDL-MXXBPTPXSA-N. The full InChI is InChI=1S/C17H12BrIN2O4S/c1-2-21-15(22)13(8-11-7-12(19)14(18)25-11)26-17(21)20-10-5-3-4-9(6-10)16(23)24/h3-8H,2H2,1H3,(H,23,24)/b13-8?,20-17-.

What are the key properties of 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 547.17 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).