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

C26H27N6O6S+ — CID 53297130

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

ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 53297130) has the molecular formula C26H27N6O6S+ and a molecular weight of 551.61 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 53297130
• Molecular Formula: C26H27N6O6S+
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.17
• IUPAC Name: ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c(NC(=O)c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C26H26N6O6S/c1-4-37-25(36)17-10-12-18(13-11-17)27-21(33)14-19-24(35)30(2)26(39)32(19)15-20-23(38-29-31(20)3)28-22(34)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H-,27,28,29,33,34,36)/p+1
• InChIKey: IOXOWOONAUFEDV-UHFFFAOYSA-O
• XLogP: 1.88
• TPSA: 137.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 53297130) is ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c(NC(=O)c3ccccc3)on[n+]2C)cc1.

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

The InChIKey is IOXOWOONAUFEDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N6O6S/c1-4-37-25(36)17-10-12-18(13-11-17)27-21(33)14-19-24(35)30(2)26(39)32(19)15-20-23(38-29-31(20)3)28-22(34)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H-,27,28,29,33,34,36)/p+1.

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

ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 551.61 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).