4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

C23H22N6O5S — CID 53296873

About 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296873) has the molecular formula C23H22N6O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296873
• Molecular Formula: C23H22N6O5S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.14
• IUPAC Name: 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: CC(=O)Nc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1
• InChI: InChI=1S/C23H21N6O5S/c1-14(30)24-15-8-10-16(11-9-15)25-20(31)12-18-21(32)29(17-6-4-3-5-7-17)23(35)28(18)13-19-22(33)34-26-27(19)2/h3-11,18,33H,12-13H2,1-2H3/q-1/p+1
• InChIKey: KHUHWBMSCHIXMR-UHFFFAOYSA-O
• XLogP: 1.06
• TPSA: 134.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296873) is 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is CC(=O)Nc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1.

What is the InChIKey of 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is KHUHWBMSCHIXMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N6O5S/c1-14(30)24-15-8-10-16(11-9-15)25-20(31)12-18-21(32)29(17-6-4-3-5-7-17)23(35)28(18)13-19-22(33)34-26-27(19)2/h3-11,18,33H,12-13H2,1-2H3/q-1/p+1.

What are the key properties of 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 494.53 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).