N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H16IN3O7S — CID 126101334

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126101334) has the molecular formula C20H16IN3O7S and a molecular weight of 569.33 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126101334
• Molecular Formula: C20H16IN3O7S
• Molecular Weight: 569.33 g/mol
• Exact Mass: 568.98
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(I)c3O)C2=O)cc1
• InChI: InChI=1S/C20H16IN3O7S/c1-2-31-14-5-3-12(4-6-14)22-17(25)10-23-19(27)16(32-20(23)28)8-11-7-13(24(29)30)9-15(21)18(11)26/h3-9,26H,2,10H2,1H3,(H,22,25)/b16-8+
• InChIKey: GWWRWJWQHPWLRP-LZYBPNLTSA-N
• XLogP: 3.98
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.33
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126101334) is N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(I)c3O)C2=O)cc1.

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

The InChIKey is GWWRWJWQHPWLRP-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H16IN3O7S/c1-2-31-14-5-3-12(4-6-14)22-17(25)10-23-19(27)16(32-20(23)28)8-11-7-13(24(29)30)9-15(21)18(11)26/h3-9,26H,2,10H2,1H3,(H,22,25)/b16-8+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 569.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126101334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).