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

C21H20BrClN4O3S — CID 98185233

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

2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide (PubChem CID 98185233) has the molecular formula C21H20BrClN4O3S and a molecular weight of 523.84 g/mol. Its IUPAC name is 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 98185233
• Molecular Formula: C21H20BrClN4O3S
• Molecular Weight: 523.84 g/mol
• Exact Mass: 522.01
• IUPAC Name: 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide
• SMILES: CC(=O)NCCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C21H20BrClN4O3S/c1-13(28)24-10-11-26-18(12-19(29)25-16-6-2-14(22)3-7-16)20(30)27(21(26)31)17-8-4-15(23)5-9-17/h2-9,18H,10-12H2,1H3,(H,24,28)(H,25,29)/t18-/m0/s1
• InChIKey: RLXSHMNXWHCDDZ-SFHVURJKSA-N
• XLogP: 3.57
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.84
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide (CID 98185233) is 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide is CC(=O)NCCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1.

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

The InChIKey is RLXSHMNXWHCDDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20BrClN4O3S/c1-13(28)24-10-11-26-18(12-19(29)25-16-6-2-14(22)3-7-16)20(30)27(21(26)31)17-8-4-15(23)5-9-17/h2-9,18H,10-12H2,1H3,(H,24,28)(H,25,29)/t18-/m0/s1.

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

2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 523.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 98185233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).