methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C28H26ClN3O6S — CID 3421690

About methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 3421690) has the molecular formula C28H26ClN3O6S and a molecular weight of 568.05 g/mol. Its IUPAC name is methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 3421690
• Molecular Formula: C28H26ClN3O6S
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.12
• IUPAC Name: methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H26ClN3O6S/c1-36-23-12-7-17(13-24(23)37-2)16-31-22(26(34)32(28(31)39)21-6-4-5-19(29)14-21)15-25(33)30-20-10-8-18(9-11-20)27(35)38-3/h4-14,22H,15-16H2,1-3H3,(H,30,33)
• InChIKey: HOJKOJXLWAPQMF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 3421690) is methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is HOJKOJXLWAPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6S/c1-36-23-12-7-17(13-24(23)37-2)16-31-22(26(34)32(28(31)39)21-6-4-5-19(29)14-21)15-25(33)30-20-10-8-18(9-11-20)27(35)38-3/h4-14,22H,15-16H2,1-3H3,(H,30,33).

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

methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 568.05 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).