N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H16I2N2O4S — CID 126186927

About N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126186927) has the molecular formula C20H16I2N2O4S and a molecular weight of 634.23 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126186927
• Molecular Formula: C20H16I2N2O4S
• Molecular Weight: 634.23 g/mol
• Exact Mass: 633.89
• IUPAC Name: N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1
• InChI: InChI=1S/C20H16I2N2O4S/c1-2-11-3-5-13(6-4-11)23-17(25)10-24-19(27)16(29-20(24)28)9-12-7-14(21)18(26)15(22)8-12/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-9+
• InChIKey: XUUOTBLXVHGZSV-CXUHLZMHSA-N
• XLogP: 4.84
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.23
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126186927) is N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1.

What is the InChIKey of N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XUUOTBLXVHGZSV-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H16I2N2O4S/c1-2-11-3-5-13(6-4-11)23-17(25)10-24-19(27)16(29-20(24)28)9-12-7-14(21)18(26)15(22)8-12/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-9+.

What are the key properties of N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 634.23 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126186927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).