(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C26H21FINO3S — CID 126140404

About (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126140404) has the molecular formula C26H21FINO3S and a molecular weight of 573.43 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140404
• Molecular Formula: C26H21FINO3S
• Molecular Weight: 573.43 g/mol
• Exact Mass: 573.03
• IUPAC Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C26H21FINO3S/c27-21-10-4-8-20(14-21)17-32-23-12-11-19(15-22(23)28)16-24-25(30)29(26(31)33-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-12,14-16H,5,9,13,17H2/b24-16+
• InChIKey: OXKKORITYWNVKY-LFVJCYFKSA-N
• XLogP: 6.68
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126140404) is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)N1CCCc1ccccc1.

What is the InChIKey of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is OXKKORITYWNVKY-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H21FINO3S/c27-21-10-4-8-20(14-21)17-32-23-12-11-19(15-22(23)28)16-24-25(30)29(26(31)33-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-12,14-16H,5,9,13,17H2/b24-16+.

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

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 573.43 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).