2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

C27H24Cl2FN3O3S — CID 98307997

About 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98307997) has the molecular formula C27H24Cl2FN3O3S and a molecular weight of 560.48 g/mol. Its IUPAC name is 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98307997
• Molecular Formula: C27H24Cl2FN3O3S
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.09
• IUPAC Name: 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C27H24Cl2FN3O3S/c1-2-36-22-11-7-20(8-12-22)31-25(34)16-24-26(35)33(21-9-5-19(30)6-10-21)27(37)32(24)14-13-17-3-4-18(28)15-23(17)29/h3-12,15,24H,2,13-14,16H2,1H3,(H,31,34)/t24-/m0/s1
• InChIKey: OUWUCRQOPHRCEO-DEOSSOPVSA-N
• XLogP: 6.10
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
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-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 98307997) is 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is OUWUCRQOPHRCEO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24Cl2FN3O3S/c1-2-36-22-11-7-20(8-12-22)31-25(34)16-24-26(35)33(21-9-5-19(30)6-10-21)27(37)32(24)14-13-17-3-4-18(28)15-23(17)29/h3-12,15,24H,2,13-14,16H2,1H3,(H,31,34)/t24-/m0/s1.

What are the key properties of 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 560.48 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98307997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).