methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C17H18INO6S — CID 2938911

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

methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2938911) has the molecular formula C17H18INO6S and a molecular weight of 491.30 g/mol. Its IUPAC name is methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 2938911
• Molecular Formula: C17H18INO6S
• Molecular Weight: 491.30 g/mol
• Exact Mass: 490.99
• IUPAC Name: methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1cc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc(I)c1OC
• InChI: InChI=1S/C17H18INO6S/c1-5-25-12-7-10(6-11(18)14(12)23-3)8-13-15(20)19(17(22)26-13)9(2)16(21)24-4/h6-9H,5H2,1-4H3
• InChIKey: MFQXQAGUIXOOLU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.30
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2938911) is methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc(I)c1OC.

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

The InChIKey is MFQXQAGUIXOOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO6S/c1-5-25-12-7-10(6-11(18)14(12)23-3)8-13-15(20)19(17(22)26-13)9(2)16(21)24-4/h6-9H,5H2,1-4H3.

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

methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 491.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).