methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C17H12Br2N2O4S — CID 4035115

About methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4035115) has the molecular formula C17H12Br2N2O4S and a molecular weight of 500.17 g/mol. Its IUPAC name is methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4035115
• Molecular Formula: C17H12Br2N2O4S
• Molecular Weight: 500.17 g/mol
• Exact Mass: 497.89
• IUPAC Name: methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1cccc(/N=C2/SC(=Cc3cc(Br)c(Br)o3)C(=O)N2C)c1
• InChI: InChI=1S/C17H12Br2N2O4S/c1-21-15(22)13(8-11-7-12(18)14(19)25-11)26-17(21)20-10-5-3-4-9(6-10)16(23)24-2/h3-8H,1-2H3/b13-8?,20-17+
• InChIKey: HRBQTYNQKFVOHX-QLJMPDQJSA-N
• XLogP: 4.82
• TPSA: 72.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.17
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4035115) is methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1cccc(/N=C2/SC(=Cc3cc(Br)c(Br)o3)C(=O)N2C)c1.

What is the InChIKey of methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is HRBQTYNQKFVOHX-QLJMPDQJSA-N. The full InChI is InChI=1S/C17H12Br2N2O4S/c1-21-15(22)13(8-11-7-12(18)14(19)25-11)26-17(21)20-10-5-3-4-9(6-10)16(23)24-2/h3-8H,1-2H3/b13-8?,20-17+.

What are the key properties of methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 500.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4035115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).