ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C20H22INO6S — CID 126021720

About ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126021720) has the molecular formula C20H22INO6S and a molecular weight of 531.37 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126021720
• Molecular Formula: C20H22INO6S
• Molecular Weight: 531.37 g/mol
• Exact Mass: 531.02
• IUPAC Name: ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC
• InChI: InChI=1S/C20H22INO6S/c1-5-8-28-17-14(21)9-13(10-15(17)26-6-2)11-16-18(23)22(20(25)29-16)12(4)19(24)27-7-3/h5,9-12H,1,6-8H2,2-4H3/b16-11+/t12-/m1/s1
• InChIKey: YSVRLPTYBXRYLZ-PILJQMSFSA-N
• XLogP: 4.24
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126021720) is ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC.

What is the InChIKey of ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is YSVRLPTYBXRYLZ-PILJQMSFSA-N. The full InChI is InChI=1S/C20H22INO6S/c1-5-8-28-17-14(21)9-13(10-15(17)26-6-2)11-16-18(23)22(20(25)29-16)12(4)19(24)27-7-3/h5,9-12H,1,6-8H2,2-4H3/b16-11+/t12-/m1/s1.

What are the key properties of ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 531.37 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126021720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).