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

C26H19ClINO5S — CID 126228796

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126228796) has the molecular formula C26H19ClINO5S and a molecular weight of 619.86 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126228796
• Molecular Formula: C26H19ClINO5S
• Molecular Weight: 619.86 g/mol
• Exact Mass: 618.97
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H19ClINO5S/c1-33-22-12-17(11-20(28)24(22)34-15-16-7-9-19(27)10-8-16)13-23-25(31)29(26(32)35-23)14-21(30)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3/b23-13+
• InChIKey: CLSFHSFNIMXVAI-YDZHTSKRSA-N
• XLogP: 6.45
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126228796) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is CLSFHSFNIMXVAI-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H19ClINO5S/c1-33-22-12-17(11-20(28)24(22)34-15-16-7-9-19(27)10-8-16)13-23-25(31)29(26(32)35-23)14-21(30)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3/b23-13+.

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 619.86 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).