N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide

C26H31N3O6S — CID 26860502

About N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide

N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 26860502) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 26860502
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C26H31N3O6S/c1-4-34-22-10-6-5-9-19(22)28-26-29(16-18-8-7-13-35-18)25(31)23(36-26)15-24(30)27-20-14-17(32-2)11-12-21(20)33-3/h5-6,9-12,14,18,23H,4,7-8,13,15-16H2,1-3H3,(H,27,30)/b28-26-/t18-,23-/m0/s1
• InChIKey: JKSHDVCCBXCSMZ-CWHVSTADSA-N
• XLogP: 4.24
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (CID 26860502) is N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C[C@@H]1CCCO1.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is JKSHDVCCBXCSMZ-CWHVSTADSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-4-34-22-10-6-5-9-19(22)28-26-29(16-18-8-7-13-35-18)25(31)23(36-26)15-24(30)27-20-14-17(32-2)11-12-21(20)33-3/h5-6,9-12,14,18,23H,4,7-8,13,15-16H2,1-3H3,(H,27,30)/b28-26-/t18-,23-/m0/s1.

What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 26860502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).