2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C21H19BrN2O3S — CID 126377991

About 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126377991) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126377991
• Molecular Formula: C21H19BrN2O3S
• Molecular Weight: 459.37 g/mol
• Exact Mass: 458.03
• IUPAC Name: 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c(C)c1
• InChI: InChI=1S/C21H19BrN2O3S/c1-12-7-13(2)19(14(3)8-12)23-18(25)11-24-20(26)17(28-21(24)27)10-15-5-4-6-16(22)9-15/h4-10H,11H2,1-3H3,(H,23,25)/b17-10+
• InChIKey: IMGLAQYVOQFONL-LICLKQGHSA-N
• XLogP: 5.05
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126377991) is 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c(C)c1.

What is the InChIKey of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is IMGLAQYVOQFONL-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-12-7-13(2)19(14(3)8-12)23-18(25)11-24-20(26)17(28-21(24)27)10-15-5-4-6-16(22)9-15/h4-10H,11H2,1-3H3,(H,23,25)/b17-10+.

What are the key properties of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 459.37 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126377991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).