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

C26H23N3O7S — CID 3254410

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

ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3254410) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3254410
• Molecular Formula: C26H23N3O7S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(=O)N2CC)c1
• InChI: InChI=1S/C26H23N3O7S/c1-4-28-24(30)23(37-26(28)27-17-8-6-7-16(13-17)25(31)35-5-2)15-19-10-12-22(36-19)20-14-18(29(32)33)9-11-21(20)34-3/h6-15H,4-5H2,1-3H3/b23-15?,27-26+
• InChIKey: UYHZEDXDJVPNFR-XSJZENOYSA-N
• XLogP: 5.66
• TPSA: 124.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3254410) is ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(=O)N2CC)c1.

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

The InChIKey is UYHZEDXDJVPNFR-XSJZENOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-4-28-24(30)23(37-26(28)27-17-8-6-7-16(13-17)25(31)35-5-2)15-19-10-12-22(36-19)20-14-18(29(32)33)9-11-21(20)34-3/h6-15H,4-5H2,1-3H3/b23-15?,27-26+.

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

ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 521.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3254410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).