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

C26H24ClN3O4S — CID 40958209

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

2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 40958209) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 40958209
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3OC)N(Cc3ccccc3Cl)C2=S)cc1
• InChI: InChI=1S/C26H24ClN3O4S/c1-33-19-13-11-18(12-14-19)30-25(32)22(15-24(31)28-21-9-5-6-10-23(21)34-2)29(26(30)35)16-17-7-3-4-8-20(17)27/h3-14,22H,15-16H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: FOCUDLFYXWKHAJ-QFIPXVFZSA-N
• XLogP: 4.89
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide (CID 40958209) is 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide is COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3OC)N(Cc3ccccc3Cl)C2=S)cc1.

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

The InChIKey is FOCUDLFYXWKHAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-33-19-13-11-18(12-14-19)30-25(32)22(15-24(31)28-21-9-5-6-10-23(21)34-2)29(26(30)35)16-17-7-3-4-8-20(17)27/h3-14,22H,15-16H2,1-2H3,(H,28,31)/t22-/m0/s1.

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

2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 510.02 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 40958209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).