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

C24H19N3O6S — CID 126173878

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

methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 126173878) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 126173878
• Molecular Formula: C24H19N3O6S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.10
• IUPAC Name: methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C)cc1
• InChI: InChI=1S/C24H19N3O6S/c1-14-18(5-4-6-19(14)27(30)31)20-12-11-17(33-20)13-21-22(28)26(2)24(34-21)25-16-9-7-15(8-10-16)23(29)32-3/h4-13H,1-3H3/b21-13+,25-24-
• InChIKey: JHRDSFQABVZLDO-XHFTXJRRSA-N
• XLogP: 5.18
• TPSA: 115.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 126173878) is methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C)cc1.

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

The InChIKey is JHRDSFQABVZLDO-XHFTXJRRSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-14-18(5-4-6-19(14)27(30)31)20-12-11-17(33-20)13-21-22(28)26(2)24(34-21)25-16-9-7-15(8-10-16)23(29)32-3/h4-13H,1-3H3/b21-13+,25-24-.

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

methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 477.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 126173878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).