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

C21H18FI2NO4S — CID 126234450

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

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126234450) has the molecular formula C21H18FI2NO4S and a molecular weight of 653.25 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126234450
• Molecular Formula: C21H18FI2NO4S
• Molecular Weight: 653.25 g/mol
• Exact Mass: 652.90
• IUPAC Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O
• InChI: InChI=1S/C21H18FI2NO4S/c1-28-7-3-6-25-20(26)18(30-21(25)27)11-14-9-16(23)19(17(24)10-14)29-12-13-4-2-5-15(22)8-13/h2,4-5,8-11H,3,6-7,12H2,1H3/b18-11+
• InChIKey: WLZWSQOQHGUWCW-WOJGMQOQSA-N
• XLogP: 5.69
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.25
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126234450) is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O.

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

The InChIKey is WLZWSQOQHGUWCW-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18FI2NO4S/c1-28-7-3-6-25-20(26)18(30-21(25)27)11-14-9-16(23)19(17(24)10-14)29-12-13-4-2-5-15(22)8-13/h2,4-5,8-11H,3,6-7,12H2,1H3/b18-11+.

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

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 653.25 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).