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

C27H26FN3O5S — CID 41242668

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

2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 41242668) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 41242668
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H26FN3O5S/c1-34-21-11-9-20(10-12-21)30-27-31(16-17-4-13-22(35-2)23(14-17)36-3)26(33)24(37-27)15-25(32)29-19-7-5-18(28)6-8-19/h4-14,24H,15-16H2,1-3H3,(H,29,32)/b30-27-/t24-/m0/s1
• InChIKey: FWMOSYFFEPNGIS-IOYDYCAWSA-N
• XLogP: 5.01
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 41242668) is 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is FWMOSYFFEPNGIS-IOYDYCAWSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-34-21-11-9-20(10-12-21)30-27-31(16-17-4-13-22(35-2)23(14-17)36-3)26(33)24(37-27)15-25(32)29-19-7-5-18(28)6-8-19/h4-14,24H,15-16H2,1-3H3,(H,29,32)/b30-27-/t24-/m0/s1.

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

2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 523.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41242668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).