ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H17FINO5S — CID 126050941

About ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126050941) has the molecular formula C21H17FINO5S and a molecular weight of 541.34 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126050941
• Molecular Formula: C21H17FINO5S
• Molecular Weight: 541.34 g/mol
• Exact Mass: 540.99
• IUPAC Name: ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O
• InChI: InChI=1S/C21H17FINO5S/c1-2-28-19(25)11-24-20(26)18(30-21(24)27)10-13-7-8-17(16(23)9-13)29-12-14-5-3-4-6-15(14)22/h3-10H,2,11-12H2,1H3/b18-10+
• InChIKey: VPYSEVWAGSABNS-VCHYOVAHSA-N
• XLogP: 4.61
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.34
LogP ≤ 5	4.61
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 ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126050941) is ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O.

What is the InChIKey of ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is VPYSEVWAGSABNS-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H17FINO5S/c1-2-28-19(25)11-24-20(26)18(30-21(24)27)10-13-7-8-17(16(23)9-13)29-12-14-5-3-4-6-15(14)22/h3-10H,2,11-12H2,1H3/b18-10+.

What are the key properties of ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 541.34 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126050941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).