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

C17H13I2NO5S — CID 126071769

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

methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126071769) has the molecular formula C17H13I2NO5S and a molecular weight of 597.17 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126071769
• Molecular Formula: C17H13I2NO5S
• Molecular Weight: 597.17 g/mol
• Exact Mass: 596.86
• IUPAC Name: methyl (2S)-2-[(5E)-5-[(3,5-diiodo-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)cc1I
• InChI: InChI=1S/C17H13I2NO5S/c1-4-5-25-14-11(18)6-10(7-12(14)19)8-13-15(21)20(17(23)26-13)9(2)16(22)24-3/h1,6-9H,5H2,2-3H3/b13-8+/t9-/m0/s1
• InChIKey: LIISNSWYUCEDLF-ITTMYVLYSA-N
• XLogP: 3.51
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.17
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126071769) is methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-[(5E)-5-[(3,5-diiodo-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)cc1I.

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

The InChIKey is LIISNSWYUCEDLF-ITTMYVLYSA-N. The full InChI is InChI=1S/C17H13I2NO5S/c1-4-5-25-14-11(18)6-10(7-12(14)19)8-13-15(21)20(17(23)26-13)9(2)16(22)24-3/h1,6-9H,5H2,2-3H3/b13-8+/t9-/m0/s1.

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

methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 597.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126071769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).