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

C26H26N4O2S — CID 2425799

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

2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2425799) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 2425799
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(C)ccc3C)N(Cc3cccnc3)C2=O)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-17-7-10-21(11-8-17)28-24(31)14-23-25(32)30(16-20-5-4-12-27-15-20)26(33-23)29-22-13-18(2)6-9-19(22)3/h4-13,15,23H,14,16H2,1-3H3,(H,28,31)/b29-26-/t23-/m1/s1
• InChIKey: GLGIACAFTURJDU-SBGXGKRISA-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-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 2425799) is 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(C)ccc3C)N(Cc3cccnc3)C2=O)cc1.

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

The InChIKey is GLGIACAFTURJDU-SBGXGKRISA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-7-10-21(11-8-17)28-24(31)14-23-25(32)30(16-20-5-4-12-27-15-20)26(33-23)29-22-13-18(2)6-9-19(22)3/h4-13,15,23H,14,16H2,1-3H3,(H,28,31)/b29-26-/t23-/m1/s1.

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

2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-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-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).