(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

C26H20I2N2O6S — CID 124642250

About (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124642250) has the molecular formula C26H20I2N2O6S and a molecular weight of 742.33 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124642250
• Molecular Formula: C26H20I2N2O6S
• Molecular Weight: 742.33 g/mol
• Exact Mass: 741.91
• IUPAC Name: (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H20I2N2O6S/c1-2-35-22-12-18(11-21(28)24(22)36-15-17-5-9-20(10-6-17)30(33)34)13-23-25(31)29(26(32)37-23)14-16-3-7-19(27)8-4-16/h3-13H,2,14-15H2,1H3/b23-13+
• InChIKey: QSOCPMGQBVUFPJ-YDZHTSKRSA-N
• XLogP: 7.02
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.33
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124642250) is (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is QSOCPMGQBVUFPJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H20I2N2O6S/c1-2-35-22-12-18(11-21(28)24(22)36-15-17-5-9-20(10-6-17)30(33)34)13-23-25(31)29(26(32)37-23)14-16-3-7-19(27)8-4-16/h3-13H,2,14-15H2,1H3/b23-13+.

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

(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 742.33 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124642250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).