(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H16N2O5S — CID 124652595

About (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124652595) has the molecular formula C25H16N2O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124652595
• Molecular Formula: C25H16N2O5S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.08
• IUPAC Name: (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1Cc1cccc2ccccc12
• InChI: InChI=1S/C25H16N2O5S/c28-24-23(14-18-12-13-22(32-18)20-10-3-4-11-21(20)27(30)31)33-25(29)26(24)15-17-8-5-7-16-6-1-2-9-19(16)17/h1-14H,15H2/b23-14+
• InChIKey: PVDXIMJHSHUFCZ-OEAKJJBVSA-N
• XLogP: 6.24
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124652595) is (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1Cc1cccc2ccccc12.

What is the InChIKey of (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is PVDXIMJHSHUFCZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H16N2O5S/c28-24-23(14-18-12-13-22(32-18)20-10-3-4-11-21(20)27(30)31)33-25(29)26(24)15-17-8-5-7-16-6-1-2-9-19(16)17/h1-14H,15H2/b23-14+.

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

(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.48 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124652595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).