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

C22H25ClN2O2S — CID 100566632

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

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 100566632) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
• PubChem CID: 100566632
• Molecular Formula: C22H25ClN2O2S
• Molecular Weight: 416.97 g/mol
• Exact Mass: 416.13
• IUPAC Name: 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
• SMILES: CC(C)[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H25ClN2O2S/c1-14(2)15(3)24-21(27)17-6-8-18(9-7-17)22-25(20(26)13-28-22)12-16-4-10-19(23)11-5-16/h4-11,14-15,22H,12-13H2,1-3H3,(H,24,27)/t15-,22-/m0/s1
• InChIKey: HLHCXDARBWAKLE-NYHFZMIOSA-N
• XLogP: 4.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.97
LogP ≤ 5	4.89
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-[(2S)-3-methylbutan-2-yl]benzamide?

The IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 100566632) is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

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

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

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

The InChIKey is HLHCXDARBWAKLE-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-14(2)15(3)24-21(27)17-6-8-18(9-7-17)22-25(20(26)13-28-22)12-16-4-10-19(23)11-5-16/h4-11,14-15,22H,12-13H2,1-3H3,(H,24,27)/t15-,22-/m0/s1.

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

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 416.97 g/mol, XLogP of 4.89, 6 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-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 100566632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).