2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

C22H23ClN4O3S2 — CID 92654355

About 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 92654355) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 92654355
• Molecular Formula: C22H23ClN4O3S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.09
• IUPAC Name: 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CSc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCNC(C)=O)C2=S)c1
• InChI: InChI=1S/C22H23ClN4O3S2/c1-14(28)24-10-11-26-19(13-20(29)25-16-8-6-15(23)7-9-16)21(30)27(22(26)31)17-4-3-5-18(12-17)32-2/h3-9,12,19H,10-11,13H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: KFZKFHICXPYPKE-IBGZPJMESA-N
• XLogP: 3.53
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (CID 92654355) is 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is CSc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCNC(C)=O)C2=S)c1.

What is the InChIKey of 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is KFZKFHICXPYPKE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-14(28)24-10-11-26-19(13-20(29)25-16-8-6-15(23)7-9-16)21(30)27(22(26)31)17-4-3-5-18(12-17)32-2/h3-9,12,19H,10-11,13H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1.

What are the key properties of 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 491.04 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 92654355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).