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

C27H26ClN3O4S — CID 41165122

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

2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (PubChem CID 41165122) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• PubChem CID: 41165122
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• SMILES: CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C27H26ClN3O4S/c1-3-35-22-9-6-8-19(15-22)29-25(32)16-24-26(33)31(20-11-13-21(34-2)14-12-20)27(36)30(24)17-18-7-4-5-10-23(18)28/h4-15,24H,3,16-17H2,1-2H3,(H,29,32)/t24-/m1/s1
• InChIKey: RFKCKGNTTZSKMD-XMMPIXPASA-N
• XLogP: 5.28
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.28
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-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (CID 41165122) is 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccc2Cl)c1.

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

The InChIKey is RFKCKGNTTZSKMD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-3-35-22-9-6-8-19(15-22)29-25(32)16-24-26(33)31(20-11-13-21(34-2)14-12-20)27(36)30(24)17-18-7-4-5-10-23(18)28/h4-15,24H,3,16-17H2,1-2H3,(H,29,32)/t24-/m1/s1.

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

2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide has a molecular weight of 524.04 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is sourced from PubChem (CID 41165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).