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

C27H32N2O5S — CID 126378877

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

2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126378877) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126378877
• Molecular Formula: C27H32N2O5S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1O[C@H](C)CC
• InChI: InChI=1S/C27H32N2O5S/c1-7-19(6)34-21-10-9-20(13-22(21)33-8-2)14-23-26(31)29(27(32)35-23)15-24(30)28-25-17(4)11-16(3)12-18(25)5/h9-14,19H,7-8,15H2,1-6H3,(H,28,30)/b23-14+/t19-/m1/s1
• InChIKey: LIKGNUSCKXJTDG-IXOWOOARSA-N
• XLogP: 5.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
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-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126378877) is 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1O[C@H](C)CC.

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

The InChIKey is LIKGNUSCKXJTDG-IXOWOOARSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-7-19(6)34-21-10-9-20(13-22(21)33-8-2)14-23-26(31)29(27(32)35-23)15-24(30)28-25-17(4)11-16(3)12-18(25)5/h9-14,19H,7-8,15H2,1-6H3,(H,28,30)/b23-14+/t19-/m1/s1.

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

2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 496.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126378877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).