2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

C26H33N3O4S — CID 41242525

About 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (PubChem CID 41242525) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
• PubChem CID: 41242525
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
• SMILES: CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1
• InChI: InChI=1S/C26H33N3O4S/c1-4-6-7-10-17-33-20-15-13-19(14-16-20)27-24(30)18-23-25(31)29(5-2)26(34-23)28-21-11-8-9-12-22(21)32-3/h8-9,11-16,23H,4-7,10,17-18H2,1-3H3,(H,27,30)/b28-26-/t23-/m0/s1
• InChIKey: RJFYYKPKGWJBOU-PQHDRGKASA-N
• XLogP: 5.63
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (CID 41242525) is 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1.

What is the InChIKey of 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

The InChIKey is RJFYYKPKGWJBOU-PQHDRGKASA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-4-6-7-10-17-33-20-15-13-19(14-16-20)27-24(30)18-23-25(31)29(5-2)26(34-23)28-21-11-8-9-12-22(21)32-3/h8-9,11-16,23H,4-7,10,17-18H2,1-3H3,(H,27,30)/b28-26-/t23-/m0/s1.

What are the key properties of 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?

2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide has a molecular weight of 483.63 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is sourced from PubChem (CID 41242525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).