2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C20H16Br2N2O5S — CID 126262508

About 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126262508) has the molecular formula C20H16Br2N2O5S and a molecular weight of 556.23 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126262508
• Molecular Formula: C20H16Br2N2O5S
• Molecular Weight: 556.23 g/mol
• Exact Mass: 553.91
• IUPAC Name: 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(Br)c(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O
• InChI: InChI=1S/C20H16Br2N2O5S/c1-10-3-5-11(6-4-10)23-16(25)9-24-19(27)15(30-20(24)28)7-12-17(22)13(21)8-14(29-2)18(12)26/h3-8,26H,9H2,1-2H3,(H,23,25)/b15-7-
• InChIKey: NTQDHPMSGSWFJQ-CHHVJCJISA-N
• XLogP: 4.91
• 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	556.23
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126262508) is 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(Br)c(Br)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O.

What is the InChIKey of 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is NTQDHPMSGSWFJQ-CHHVJCJISA-N. The full InChI is InChI=1S/C20H16Br2N2O5S/c1-10-3-5-11(6-4-10)23-16(25)9-24-19(27)15(30-20(24)28)7-12-17(22)13(21)8-14(29-2)18(12)26/h3-8,26H,9H2,1-2H3,(H,23,25)/b15-7-.

What are the key properties of 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 556.23 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126262508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).