(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H18ClI2NO4S — CID 126228791

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126228791) has the molecular formula C25H18ClI2NO4S and a molecular weight of 717.75 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126228791
• Molecular Formula: C25H18ClI2NO4S
• Molecular Weight: 717.75 g/mol
• Exact Mass: 716.87
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C25H18ClI2NO4S/c1-32-21-11-17(10-20(28)23(21)33-14-16-4-8-19(27)9-5-16)12-22-24(30)29(25(31)34-22)13-15-2-6-18(26)7-3-15/h2-12H,13-14H2,1H3/b22-12+
• InChIKey: CDXLPGRKJGJWPC-WSDLNYQXSA-N
• XLogP: 7.37
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126228791) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(I)cc1.

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

The InChIKey is CDXLPGRKJGJWPC-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18ClI2NO4S/c1-32-21-11-17(10-20(28)23(21)33-14-16-4-8-19(27)9-5-16)12-22-24(30)29(25(31)34-22)13-15-2-6-18(26)7-3-15/h2-12H,13-14H2,1H3/b22-12+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 717.75 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).