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

C27H23Cl2N3O4S — CID 4614822

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

ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4614822) has the molecular formula C27H23Cl2N3O4S and a molecular weight of 556.47 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4614822
• Molecular Formula: C27H23Cl2N3O4S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.08
• IUPAC Name: ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H23Cl2N3O4S/c1-2-36-26(35)18-5-11-21(12-6-18)30-24(33)15-23-25(34)32(22-13-9-20(29)10-14-22)27(37)31(23)16-17-3-7-19(28)8-4-17/h3-14,23H,2,15-16H2,1H3,(H,30,33)
• InChIKey: HXXSCJIQOYVVJR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	5.70
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 ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4614822) is ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is HXXSCJIQOYVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4S/c1-2-36-26(35)18-5-11-21(12-6-18)30-24(33)15-23-25(34)32(22-13-9-20(29)10-14-22)27(37)31(23)16-17-3-7-19(28)8-4-17/h3-14,23H,2,15-16H2,1H3,(H,30,33).

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

ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 556.47 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4614822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).