N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

C35H28N7O5S+ — CID 53296952

About N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (PubChem CID 53296952) has the molecular formula C35H28N7O5S+ and a molecular weight of 658.72 g/mol. Its IUPAC name is N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53296952
• Molecular Formula: C35H28N7O5S+
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.19
• IUPAC Name: N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• SMILES: C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C35H27N7O5S/c1-40-28(33(47-39-40)38-31(44)22-10-4-2-5-11-22)21-41-27(34(45)42(35(41)48)25-12-6-3-7-13-25)20-30(43)36-24-18-16-23(17-19-24)32-37-26-14-8-9-15-29(26)46-32/h2-19,27H,20-21H2,1H3,(H-,36,37,38,39,43,44)/p+1
• InChIKey: YJDWFZMGWYCZRN-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	5.09
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 N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (CID 53296952) is N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

What is the SMILES notation for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The canonical SMILES for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The InChIKey is YJDWFZMGWYCZRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H27N7O5S/c1-40-28(33(47-39-40)38-31(44)22-10-4-2-5-11-22)21-41-27(34(45)42(35(41)48)25-12-6-3-7-13-25)20-30(43)36-24-18-16-23(17-19-24)32-37-26-14-8-9-15-29(26)46-32/h2-19,27H,20-21H2,1H3,(H-,36,37,38,39,43,44)/p+1.

What are the key properties of N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide has a molecular weight of 658.72 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).