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

C25H29N3O3S — CID 42914723

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

2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 42914723) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 42914723
• Molecular Formula: C25H29N3O3S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(C)cc2C)N(C2CCCC2)C1=O
• InChI: InChI=1S/C25H29N3O3S/c1-16-12-13-19(17(2)14-16)27-25-28(18-8-4-5-9-18)24(30)22(32-25)15-23(29)26-20-10-6-7-11-21(20)31-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3,(H,26,29)/b27-25-
• InChIKey: SHNCVXCUXTYNIZ-RFBIWTDZSA-N
• XLogP: 5.21
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (CID 42914723) is 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(C)cc2C)N(C2CCCC2)C1=O.

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

The InChIKey is SHNCVXCUXTYNIZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-16-12-13-19(17(2)14-16)27-25-28(18-8-4-5-9-18)24(30)22(32-25)15-23(29)26-20-10-6-7-11-21(20)31-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3,(H,26,29)/b27-25-.

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

2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 451.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopentyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 42914723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).