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

C27H33N3O4S — CID 4279022

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

ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate (PubChem CID 4279022) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
• PubChem CID: 4279022
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
• SMILES: CCCCCCCN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C27H33N3O4S/c1-3-5-6-7-11-18-29-23(25(32)30(27(29)35)22-12-9-8-10-13-22)19-24(31)28-21-16-14-20(15-17-21)26(33)34-4-2/h8-10,12-17,23H,3-7,11,18-19H2,1-2H3,(H,28,31)
• InChIKey: MERXCYJKHPVMEE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate (CID 4279022) is ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate is CCCCCCCN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(C(=O)OCC)cc1.

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

The InChIKey is MERXCYJKHPVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-3-5-6-7-11-18-29-23(25(32)30(27(29)35)22-12-9-8-10-13-22)19-24(31)28-21-16-14-20(15-17-21)26(33)34-4-2/h8-10,12-17,23H,3-7,11,18-19H2,1-2H3,(H,28,31).

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

ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate has a molecular weight of 495.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 4279022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).