ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate

C26H29N3O5S — CID 26519387

About ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 26519387) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 26519387
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1
• InChI: InChI=1S/C26H29N3O5S/c1-4-15-28-22(17-23(30)27-19-9-13-21(14-10-19)34-16-5-2)24(31)29(26(28)35)20-11-7-18(8-12-20)25(32)33-6-3/h4,7-14,22H,1,5-6,15-17H2,2-3H3,(H,27,30)/t22-/m1/s1
• InChIKey: KTJIBPMMDKGEQT-JOCHJYFZSA-N
• XLogP: 4.17
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 26519387) is ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate is C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1.

What is the InChIKey of ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is KTJIBPMMDKGEQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-15-28-22(17-23(30)27-19-9-13-21(14-10-19)34-16-5-2)24(31)29(26(28)35)20-11-7-18(8-12-20)25(32)33-6-3/h4,7-14,22H,1,5-6,15-17H2,2-3H3,(H,27,30)/t22-/m1/s1.

What are the key properties of ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 495.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 26519387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).