N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

C26H33N3O3S — CID 42993938

About N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42993938) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42993938
• Molecular Formula: C26H33N3O3S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.22
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• SMILES: COCCCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H33N3O3S/c1-17(2)20-9-11-21(12-10-20)27-26-29(13-6-14-32-5)25(31)23(33-26)16-24(30)28-22-15-18(3)7-8-19(22)4/h7-12,15,17,23H,6,13-14,16H2,1-5H3,(H,28,30)/b27-26-
• InChIKey: AAHAJJPGXPYBFD-RQZHXJHFSA-N
• XLogP: 5.42
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (CID 42993938) is N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is COCCCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(C(C)C)cc1.

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

The InChIKey is AAHAJJPGXPYBFD-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-17(2)20-9-11-21(12-10-20)27-26-29(13-6-14-32-5)25(31)23(33-26)16-24(30)28-22-15-18(3)7-8-19(22)4/h7-12,15,17,23H,6,13-14,16H2,1-5H3,(H,28,30)/b27-26-.

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

N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 467.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42993938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).