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

C27H26ClN3O5S — CID 5079526

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

2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 5079526) has the molecular formula C27H26ClN3O5S and a molecular weight of 540.04 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 5079526
• Molecular Formula: C27H26ClN3O5S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.13
• IUPAC Name: 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H26ClN3O5S/c1-34-21-10-8-19(9-11-21)29-25(32)15-22-26(33)31(20-6-4-5-18(28)14-20)27(37)30(22)16-17-7-12-23(35-2)24(13-17)36-3/h4-14,22H,15-16H2,1-3H3,(H,29,32)
• InChIKey: UURBDJCTSZRLIR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 5079526) is 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is UURBDJCTSZRLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5S/c1-34-21-10-8-19(9-11-21)29-25(32)15-22-26(33)31(20-6-4-5-18(28)14-20)27(37)30(22)16-17-7-12-23(35-2)24(13-17)36-3/h4-14,22H,15-16H2,1-3H3,(H,29,32).

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

2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 540.04 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5079526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).