(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C26H22INO4S — CID 124663010

About (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663010) has the molecular formula C26H22INO4S and a molecular weight of 571.44 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663010
• Molecular Formula: C26H22INO4S
• Molecular Weight: 571.44 g/mol
• Exact Mass: 571.03
• IUPAC Name: (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C26H22INO4S/c1-2-31-22-14-20(13-21(27)24(22)32-17-19-11-7-4-8-12-19)15-23-25(29)28(26(30)33-23)16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3/b23-15+
• InChIKey: SKWOHIITBPSJJD-HZHRSRAPSA-N
• XLogP: 6.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	6.51
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-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124663010) is (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccccc1.

What is the InChIKey of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SKWOHIITBPSJJD-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22INO4S/c1-2-31-22-14-20(13-21(27)24(22)32-17-19-11-7-4-8-12-19)15-23-25(29)28(26(30)33-23)16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3/b23-15+.

What are the key properties of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 571.44 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).