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

C28H29ClN2O2S — CID 28575054

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

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide (PubChem CID 28575054) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
• PubChem CID: 28575054
• Molecular Formula: C28H29ClN2O2S
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.16
• IUPAC Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H29ClN2O2S/c1-19(2)16-25(21-6-4-3-5-7-21)30-27(33)22-10-12-23(13-11-22)28-31(26(32)18-34-28)17-20-8-14-24(29)15-9-20/h3-15,19,25,28H,16-18H2,1-2H3,(H,30,33)/t25-,28-/m0/s1
• InChIKey: WVDKTKNPCMATPJ-LSYYVWMOSA-N
• XLogP: 6.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	6.63
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-[(1S)-3-methyl-1-phenylbutyl]benzamide?

The IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide (CID 28575054) is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide.

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

The canonical SMILES for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide is CC(C)C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1)c1ccccc1.

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

The InChIKey is WVDKTKNPCMATPJ-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c1-19(2)16-25(21-6-4-3-5-7-21)30-27(33)22-10-12-23(13-11-22)28-31(26(32)18-34-28)17-20-8-14-24(29)15-9-20/h3-15,19,25,28H,16-18H2,1-2H3,(H,30,33)/t25-,28-/m0/s1.

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

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide has a molecular weight of 493.07 g/mol, XLogP of 6.63, 8 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-[(1S)-3-methyl-1-phenylbutyl]benzamide is sourced from PubChem (CID 28575054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).