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

C29H30ClN3O5S — CID 3624406

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

2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 3624406) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 3624406
• Molecular Formula: C29H30ClN3O5S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H30ClN3O5S/c1-4-14-38-23-11-9-21(10-12-23)31-27(34)17-24-28(35)33(22-7-5-6-20(30)16-22)29(39)32(24)18-19-8-13-25(36-2)26(15-19)37-3/h5-13,15-16,24H,4,14,17-18H2,1-3H3,(H,31,34)
• InChIKey: JQPMHDAIDGROFB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	5.68
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-propoxyphenyl)acetamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 3624406) is 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(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-propoxyphenyl)acetamide?

The InChIKey is JQPMHDAIDGROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-4-14-38-23-11-9-21(10-12-23)31-27(34)17-24-28(35)33(22-7-5-6-20(30)16-22)29(39)32(24)18-19-8-13-25(36-2)26(15-19)37-3/h5-13,15-16,24H,4,14,17-18H2,1-3H3,(H,31,34).

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

2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 568.10 g/mol, XLogP of 5.68, 11 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-propoxyphenyl)acetamide is sourced from PubChem (CID 3624406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).