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

C19H14Br2N2O5S — CID 126267748

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

2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126267748) has the molecular formula C19H14Br2N2O5S and a molecular weight of 542.21 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126267748
• Molecular Formula: C19H14Br2N2O5S
• Molecular Weight: 542.21 g/mol
• Exact Mass: 539.90
• IUPAC Name: 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3O)C2=O)cc1
• InChI: InChI=1S/C19H14Br2N2O5S/c1-9-2-4-11(5-3-9)22-14(24)8-23-18(27)13(29-19(23)28)7-10-6-12(20)17(26)15(21)16(10)25/h2-7,25-26H,8H2,1H3,(H,22,24)/b13-7-
• InChIKey: DDBLPLQUGXEGEF-QPEQYQDCSA-N
• XLogP: 4.61
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.21
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126267748) is 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3O)C2=O)cc1.

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

The InChIKey is DDBLPLQUGXEGEF-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H14Br2N2O5S/c1-9-2-4-11(5-3-9)22-14(24)8-23-18(27)13(29-19(23)28)7-10-6-12(20)17(26)15(21)16(10)25/h2-7,25-26H,8H2,1H3,(H,22,24)/b13-7-.

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

2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 542.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126267748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).