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

C20H17BrN2O5S2 — CID 126156479

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

2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126156479) has the molecular formula C20H17BrN2O5S2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126156479
• Molecular Formula: C20H17BrN2O5S2
• Molecular Weight: 509.40 g/mol
• Exact Mass: 507.98
• IUPAC Name: 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Br)c1O
• InChI: InChI=1S/C20H17BrN2O5S2/c1-28-15-7-11(6-14(21)18(15)25)8-16-19(26)23(20(27)30-16)10-17(24)22-12-4-3-5-13(9-12)29-2/h3-9,25H,10H2,1-2H3,(H,22,24)/b16-8+
• InChIKey: ASMZJVZWQDXANT-LZYBPNLTSA-N
• XLogP: 4.56
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126156479) is 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Br)c1O.

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

The InChIKey is ASMZJVZWQDXANT-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H17BrN2O5S2/c1-28-15-7-11(6-14(21)18(15)25)8-16-19(26)23(20(27)30-16)10-17(24)22-12-4-3-5-13(9-12)29-2/h3-9,25H,10H2,1-2H3,(H,22,24)/b16-8+.

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

2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 509.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126156479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).