(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H20N2O6S — CID 124662890

About (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124662890) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124662890
• Molecular Formula: C25H20N2O6S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.10
• IUPAC Name: (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N2O6S/c1-32-22-13-19(9-12-21(22)33-16-18-7-10-20(11-8-18)27(30)31)14-23-24(28)26(25(29)34-23)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3/b23-14+
• InChIKey: ZBYPXVDWXOJLSC-OEAKJJBVSA-N
• XLogP: 5.42
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124662890) is (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZBYPXVDWXOJLSC-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-32-22-13-19(9-12-21(22)33-16-18-7-10-20(11-8-18)27(30)31)14-23-24(28)26(25(29)34-23)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3/b23-14+.

What are the key properties of (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124662890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).