2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide

C25H31N3O2S — CID 18205331

About 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide

2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 18205331) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 18205331
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: CCCCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(CC)cc1
• InChI: InChI=1S/C25H31N3O2S/c1-5-7-14-28-24(30)22(16-23(29)27-21-15-17(3)8-9-18(21)4)31-25(28)26-20-12-10-19(6-2)11-13-20/h8-13,15,22H,5-7,14,16H2,1-4H3,(H,27,29)/b26-25-
• InChIKey: RMYMWNJEOMULMK-QPLCGJKRSA-N
• XLogP: 5.63
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide (CID 18205331) is 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide is CCCCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(CC)cc1.

What is the InChIKey of 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide?

The InChIKey is RMYMWNJEOMULMK-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-7-14-28-24(30)22(16-23(29)27-21-15-17(3)8-9-18(21)4)31-25(28)26-20-12-10-19(6-2)11-13-20/h8-13,15,22H,5-7,14,16H2,1-4H3,(H,27,29)/b26-25-.

What are the key properties of 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide?

2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 437.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 18205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).