N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C24H24ClN3O4S2 — CID 92957128

About N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 92957128) has the molecular formula C24H24ClN3O4S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 92957128
• Molecular Formula: C24H24ClN3O4S2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.09
• IUPAC Name: N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C24H24ClN3O4S2/c1-33-14-11-19(27-21(29)17-5-3-2-4-6-17)22(30)26-12-13-28-23(31)20(34-24(28)32)15-16-7-9-18(25)10-8-16/h2-10,15,19H,11-14H2,1H3,(H,26,30)(H,27,29)/b20-15+/t19-/m0/s1
• InChIKey: FWXLHDCKRJMUMJ-AZGFIHASSA-N
• XLogP: 4.04
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 92957128) is N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O.

What is the InChIKey of N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The InChIKey is FWXLHDCKRJMUMJ-AZGFIHASSA-N. The full InChI is InChI=1S/C24H24ClN3O4S2/c1-33-14-11-19(27-21(29)17-5-3-2-4-6-17)22(30)26-12-13-28-23(31)20(34-24(28)32)15-16-7-9-18(25)10-8-16/h2-10,15,19H,11-14H2,1H3,(H,26,30)(H,27,29)/b20-15+/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 518.06 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 92957128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).