2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C26H26N4O2S — CID 42994057

About 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 42994057) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 42994057
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CC2S/C(=N\c3c(C)cccc3C)N(Cc3ccccn3)C2=O)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-17-10-12-20(13-11-17)28-23(31)15-22-25(32)30(16-21-9-4-5-14-27-21)26(33-22)29-24-18(2)7-6-8-19(24)3/h4-14,22H,15-16H2,1-3H3,(H,28,31)/b29-26-
• InChIKey: XOPHWBNAJSJDCG-WCTVFOPTSA-N
• XLogP: 5.17
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.17
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-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 42994057) is 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2S/C(=N\c3c(C)cccc3C)N(Cc3ccccn3)C2=O)cc1.

What is the InChIKey of 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is XOPHWBNAJSJDCG-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-10-12-20(13-11-17)28-23(31)15-22-25(32)30(16-21-9-4-5-14-27-21)26(33-22)29-24-18(2)7-6-8-19(24)3/h4-14,22H,15-16H2,1-3H3,(H,28,31)/b29-26-.

What are the key properties of 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42994057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).