N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

C24H22F3N6O5S+ — CID 53297128

About N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide

N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (PubChem CID 53297128) has the molecular formula C24H22F3N6O5S+ and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53297128
• Molecular Formula: C24H22F3N6O5S+
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.13
• IUPAC Name: N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
• SMILES: CN1C(=O)C(CC(=O)Nc2ccc(OC(F)(F)F)cc2)N(Cc2c(NC(=O)c3ccccc3)on[n+]2C)C1=S
• InChI: InChI=1S/C24H21F3N6O5S/c1-31-22(36)17(12-19(34)28-15-8-10-16(11-9-15)37-24(25,26)27)33(23(31)39)13-18-21(38-30-32(18)2)29-20(35)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H-,28,29,30,34,35)/p+1
• InChIKey: STZBNBAGZNMIFZ-UHFFFAOYSA-O
• XLogP: 2.61
• TPSA: 120.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	2.61
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 N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide (CID 53297128) is N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide.

What is the SMILES notation for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The canonical SMILES for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide is CN1C(=O)C(CC(=O)Nc2ccc(OC(F)(F)F)cc2)N(Cc2c(NC(=O)c3ccccc3)on[n+]2C)C1=S.

What is the InChIKey of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

The InChIKey is STZBNBAGZNMIFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F3N6O5S/c1-31-22(36)17(12-19(34)28-15-8-10-16(11-9-15)37-24(25,26)27)33(23(31)39)13-18-21(38-30-32(18)2)29-20(35)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H-,28,29,30,34,35)/p+1.

What are the key properties of N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide?

N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide has a molecular weight of 563.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).