(5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C24H15N3O4S — CID 135844526

About (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135844526) has the molecular formula C24H15N3O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135844526
• Molecular Formula: C24H15N3O4S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.08
• IUPAC Name: (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cccc3ccccc23)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C24H15N3O4S/c28-23-22(14-16-12-13-21(31-16)18-9-3-4-11-20(18)27(29)30)32-24(26-23)25-19-10-5-7-15-6-1-2-8-17(15)19/h1-14H,(H,25,26,28)/b22-14+
• InChIKey: JTTRPIWOCROVTB-HYARGMPZSA-N
• XLogP: 5.90
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135844526) is (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc3ccccc23)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is JTTRPIWOCROVTB-HYARGMPZSA-N. The full InChI is InChI=1S/C24H15N3O4S/c28-23-22(14-16-12-13-21(31-16)18-9-3-4-11-20(18)27(29)30)32-24(26-23)25-19-10-5-7-15-6-1-2-8-17(15)19/h1-14H,(H,25,26,28)/b22-14+.

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

(5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 441.47 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).