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

C19H15IN2O5S — CID 124665882

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

2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 124665882) has the molecular formula C19H15IN2O5S and a molecular weight of 510.31 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• PubChem CID: 124665882
• Molecular Formula: C19H15IN2O5S
• Molecular Weight: 510.31 g/mol
• Exact Mass: 509.97
• IUPAC Name: 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(I)c1O
• InChI: InChI=1S/C19H15IN2O5S/c1-27-14-8-11(7-13(20)17(14)24)9-15-18(25)22(19(26)28-15)10-16(23)21-12-5-3-2-4-6-12/h2-9,24H,10H2,1H3,(H,21,23)/b15-9+
• InChIKey: ZCDIESDQHWKTBV-OQLLNIDSSA-N
• XLogP: 3.68
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	3.68
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 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 124665882) is 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(I)c1O.

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

The InChIKey is ZCDIESDQHWKTBV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H15IN2O5S/c1-27-14-8-11(7-13(20)17(14)24)9-15-18(25)22(19(26)28-15)10-16(23)21-12-5-3-2-4-6-12/h2-9,24H,10H2,1H3,(H,21,23)/b15-9+.

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

2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 510.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 124665882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).