(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C27H19N3O5S — CID 56691613

About (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 56691613) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 56691613
• Molecular Formula: C27H19N3O5S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.10
• IUPAC Name: (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H19N3O5S/c1-34-20-12-14-22(23(16-20)30(32)33)24-15-13-21(35-24)17-25-26(31)29(19-10-6-3-7-11-19)27(36-25)28-18-8-4-2-5-9-18/h2-17H,1H3/b25-17+,28-27-
• InChIKey: LJWJCOMCUOPWML-FUQOYWQNSA-N
• XLogP: 6.67
• TPSA: 98.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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 (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 56691613) is (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is LJWJCOMCUOPWML-FUQOYWQNSA-N. The full InChI is InChI=1S/C27H19N3O5S/c1-34-20-12-14-22(23(16-20)30(32)33)24-15-13-21(35-24)17-25-26(31)29(19-10-6-3-7-11-19)27(36-25)28-18-8-4-2-5-9-18/h2-17H,1H3/b25-17+,28-27-.

What are the key properties of (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 497.53 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 56691613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).