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

C23H21N5O5S — CID 53296913

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

4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296913) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[[5-[2-(4-acetylanilino)-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-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296913
• Molecular Formula: C23H21N5O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: 4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: CC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1
• InChI: InChI=1S/C23H21N5O5S/c1-14(29)15-8-10-16(11-9-15)24-20(30)12-18-21(31)28(17-6-4-3-5-7-17)23(34)27(18)13-19-22(32)33-25-26(19)2/h3-11,18H,12-13H2,1-2H3,(H-,24,25,29,30,32)
• InChIKey: MFGMLGSWJKAORB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 122.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
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-acetylanilino)-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-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296913) is 4-[[5-[2-(4-acetylanilino)-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-acetylanilino)-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-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is CC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1.

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

The InChIKey is MFGMLGSWJKAORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-14(29)15-8-10-16(11-9-15)24-20(30)12-18-21(31)28(17-6-4-3-5-7-17)23(34)27(18)13-19-22(32)33-25-26(19)2/h3-11,18H,12-13H2,1-2H3,(H-,24,25,29,30,32).

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

4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 479.52 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).