4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide

C27H27ClN2O2S — CID 94016146

About 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide (PubChem CID 94016146) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
• PubChem CID: 94016146
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
• SMILES: CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C27H27ClN2O2S/c1-3-24(20-8-4-18(2)5-9-20)29-26(32)21-10-12-22(13-11-21)27-30(25(31)17-33-27)16-19-6-14-23(28)15-7-19/h4-15,24,27H,3,16-17H2,1-2H3,(H,29,32)/t24-,27+/m1/s1
• InChIKey: WXEYPPYXNJRFPL-SQHAQQRYSA-N
• XLogP: 6.30
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?

The IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide (CID 94016146) is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide.

What is the SMILES notation for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?

The canonical SMILES for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccc(C)cc1.

What is the InChIKey of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?

The InChIKey is WXEYPPYXNJRFPL-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-3-24(20-8-4-18(2)5-9-20)29-26(32)21-10-12-22(13-11-21)27-30(25(31)17-33-27)16-19-6-14-23(28)15-7-19/h4-15,24,27H,3,16-17H2,1-2H3,(H,29,32)/t24-,27+/m1/s1.

What are the key properties of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide has a molecular weight of 479.05 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide is sourced from PubChem (CID 94016146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).