2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid

C18H15ClN4O5 — CID 11069472

IUPAC2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(Cl)cc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H15ClN4O5/c19-12-7-5-11(6-8-12)10-22-13-3-1-2-4-14(13)23(16(26)17(27)28)18(22)21-20-9-15(24)25/h1-8,20H,9-10H2,(H,24,25)(H,27,28)/b21-18+
InChIKeyGIUHZKVBALEXFS-DYTRJAOYSA-N
MW402.79 g/mol
LogP1.36
Rot. Bonds5

About 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 11069472) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID11069472
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(Cl)cc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H15ClN4O5/c19-12-7-5-11(6-8-12)10-22-13-3-1-2-4-14(13)23(16(26)17(27)28)18(22)21-20-9-15(24)25/h1-8,20H,9-10H2,(H,24,25)(H,27,28)/b21-18+
InChIKeyGIUHZKVBALEXFS-DYTRJAOYSA-N
XLogP1.36
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.36
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)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid (CID 11069472) is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(Cc2ccc(Cl)cc2)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is GIUHZKVBALEXFS-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c19-12-7-5-11(6-8-12)10-22-13-3-1-2-4-14(13)23(16(26)17(27)28)18(22)21-20-9-15(24)25/h1-8,20H,9-10H2,(H,24,25)(H,27,28)/b21-18+.
What are the key properties of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 402.79 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 11069472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).