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

C19H18INO6S — CID 126108380

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

methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126108380) has the molecular formula C19H18INO6S and a molecular weight of 515.33 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126108380
• Molecular Formula: C19H18INO6S
• Molecular Weight: 515.33 g/mol
• Exact Mass: 514.99
• IUPAC Name: methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)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)OC)C2=O)cc1OCC
• InChI: InChI=1S/C19H18INO6S/c1-5-7-27-16-13(20)8-12(9-14(16)26-6-2)10-15-17(22)21(19(24)28-15)11(3)18(23)25-4/h1,8-11H,6-7H2,2-4H3/b15-10+/t11-/m1/s1
• InChIKey: XQTKVSBBQQRYNZ-HGLKBHAMSA-N
• XLogP: 3.30
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.33
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126108380) is methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)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)OC)C2=O)cc1OCC.

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

The InChIKey is XQTKVSBBQQRYNZ-HGLKBHAMSA-N. The full InChI is InChI=1S/C19H18INO6S/c1-5-7-27-16-13(20)8-12(9-14(16)26-6-2)10-15-17(22)21(19(24)28-15)11(3)18(23)25-4/h1,8-11H,6-7H2,2-4H3/b15-10+/t11-/m1/s1.

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

methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 515.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126108380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).