2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

C18H16N4O5 — CID 11728312

IUPAC2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccccc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H16N4O5/c23-15(24)10-19-20-18-21(11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)22(18)16(25)17(26)27/h1-9,19H,10-11H2,(H,23,24)(H,26,27)/b20-18+
InChIKeyUOVICTJGHCTYEC-CZIZESTLSA-N
MW368.35 g/mol
LogP0.71
Rot. Bonds5

About 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 11728312) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID11728312
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccccc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H16N4O5/c23-15(24)10-19-20-18-21(11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)22(18)16(25)17(26)27/h1-9,19H,10-11H2,(H,23,24)(H,26,27)/b20-18+
InChIKeyUOVICTJGHCTYEC-CZIZESTLSA-N
XLogP0.71
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (CID 11728312) is 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(Cc2ccccc2)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is UOVICTJGHCTYEC-CZIZESTLSA-N. The full InChI is InChI=1S/C18H16N4O5/c23-15(24)10-19-20-18-21(11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)22(18)16(25)17(26)27/h1-9,19H,10-11H2,(H,23,24)(H,26,27)/b20-18+.
What are the key properties of 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 368.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-benzyl-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 11728312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).