methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C23H23IN2O5S — CID 126064969

About methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064969) has the molecular formula C23H23IN2O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064969
• Molecular Formula: C23H23IN2O5S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.04
• IUPAC Name: methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc(I)c1O
• InChI: InChI=1S/C23H23IN2O5S/c1-4-14-6-8-16(9-7-14)26-22(29)18(25(23(26)32)13-20(27)30-3)11-15-10-17(24)21(28)19(12-15)31-5-2/h6-12,28H,4-5,13H2,1-3H3/b18-11-
• InChIKey: SRMABFUJFAWHHZ-WQRHYEAKSA-N
• XLogP: 4.11
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064969) is methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc(I)c1O.

What is the InChIKey of methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is SRMABFUJFAWHHZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H23IN2O5S/c1-4-14-6-8-16(9-7-14)26-22(29)18(25(23(26)32)13-20(27)30-3)11-15-10-17(24)21(28)19(12-15)31-5-2/h6-12,28H,4-5,13H2,1-3H3/b18-11-.

What are the key properties of methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 566.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).