2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide

C22H19N5O5 — CID 20831262

IUPAC2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
SMILESO=C(N/C(=C\c1cccc([NH+]([O-])O)c1)c1nc2ccc([NH+]([O-])O)cc2[nH]1)c1ccccc1
InChIInChI=1S/C22H19N5O5/c28-22(15-6-2-1-3-7-15)25-20(12-14-5-4-8-16(11-14)26(29)30)21-23-18-10-9-17(27(31)32)13-19(18)24-21/h1-13,26-27,29,31H,(H,23,24)(H,25,28)/b20-12-
InChIKeyZBQURBAEOMFTBF-NDENLUEZSA-N
MW433.42 g/mol
LogP1.30
Rot. Bonds6

About 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide

2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide (PubChem CID 20831262) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide.

Molecular Properties

Compound Name2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
PubChem CID20831262
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
SMILESO=C(N/C(=C\c1cccc([NH+]([O-])O)c1)c1nc2ccc([NH+]([O-])O)cc2[nH]1)c1ccccc1
InChIInChI=1S/C22H19N5O5/c28-22(15-6-2-1-3-7-15)25-20(12-14-5-4-8-16(11-14)26(29)30)21-23-18-10-9-17(27(31)32)13-19(18)24-21/h1-13,26-27,29,31H,(H,23,24)(H,25,28)/b20-12-
InChIKeyZBQURBAEOMFTBF-NDENLUEZSA-N
XLogP1.30
TPSA153.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?
The IUPAC name of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide (CID 20831262) is 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide.
What is the SMILES notation for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?
The canonical SMILES for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide is O=C(N/C(=C\c1cccc([NH+]([O-])O)c1)c1nc2ccc([NH+]([O-])O)cc2[nH]1)c1ccccc1.
What is the InChIKey of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?
The InChIKey is ZBQURBAEOMFTBF-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19N5O5/c28-22(15-6-2-1-3-7-15)25-20(12-14-5-4-8-16(11-14)26(29)30)21-23-18-10-9-17(27(31)32)13-19(18)24-21/h1-13,26-27,29,31H,(H,23,24)(H,25,28)/b20-12-.
What are the key properties of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?
2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide has a molecular weight of 433.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide is sourced from PubChem (CID 20831262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).