2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C24H26N2O4S — CID 126182390

About 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126182390) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126182390
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3O[C@@H](C)CC)C2=O)cc1
• InChI: InChI=1S/C24H26N2O4S/c1-4-16(3)30-20-9-7-6-8-18(20)14-21-23(28)26(24(29)31-21)15-22(27)25-19-12-10-17(5-2)11-13-19/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)/b21-14+/t16-/m0/s1
• InChIKey: HRMNHZNIZFNUPH-YIRPMMGJSA-N
• XLogP: 5.10
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126182390) is 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3O[C@@H](C)CC)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The InChIKey is HRMNHZNIZFNUPH-YIRPMMGJSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-16(3)30-20-9-7-6-8-18(20)14-21-23(28)26(24(29)31-21)15-22(27)25-19-12-10-17(5-2)11-13-19/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)/b21-14+/t16-/m0/s1.

What are the key properties of 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126182390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).