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

C21H19IN2O5S — CID 126184799

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

N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126184799) has the molecular formula C21H19IN2O5S and a molecular weight of 538.36 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126184799
• Molecular Formula: C21H19IN2O5S
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.01
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(I)c1O
• InChI: InChI=1S/C21H19IN2O5S/c1-11-4-5-15(12(2)6-11)23-18(25)10-24-20(27)17(30-21(24)28)9-13-7-14(22)19(26)16(8-13)29-3/h4-9,26H,10H2,1-3H3,(H,23,25)/b17-9+
• InChIKey: KQTFYHACHFBHBG-RQZCQDPDSA-N
• XLogP: 4.30
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126184799) is N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(I)c1O.

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

The InChIKey is KQTFYHACHFBHBG-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H19IN2O5S/c1-11-4-5-15(12(2)6-11)23-18(25)10-24-20(27)17(30-21(24)28)9-13-7-14(22)19(26)16(8-13)29-3/h4-9,26H,10H2,1-3H3,(H,23,25)/b17-9+.

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

N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 538.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126184799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).