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

C18H14F2N4O5 — CID 11069492

IUPAC2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H14F2N4O5/c19-11-6-5-10(7-12(11)20)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+
InChIKeyZZAGKISTDZNKHO-RELWKKBWSA-N
MW404.33 g/mol
LogP0.98
Rot. Bonds5

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

2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 11069492) has the molecular formula C18H14F2N4O5 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID11069492
Molecular FormulaC18H14F2N4O5
Molecular Weight404.33 g/mol
Exact Mass404.09
IUPAC Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H14F2N4O5/c19-11-6-5-10(7-12(11)20)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+
InChIKeyZZAGKISTDZNKHO-RELWKKBWSA-N
XLogP0.98
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 50.98
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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Related Compounds

2-(10-Benzyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
CID 9975154
(3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 780937
[2-(Carboxymethyl-hydrazono)-3-(4-trifluoromethyl-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 10873783
2-[10-[(4-Bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10884799
2-[10-[(4-Fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10915573
[2-(Carboxymethyl-hydrazono)-3-(4-chloro-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11069472
[3-Benzyl-2-(carboxymethyl-hydrazono)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11728312
2-[10-[(3,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 11825203
2-[3,4-Dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277398
2-[10-[(2,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277573
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-10H-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730367
N-[(4-fluorophenyl)methyl]-3-hydroxy-10-methyl-4-oxo-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730368

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid (CID 11069492) is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(Cc2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is ZZAGKISTDZNKHO-RELWKKBWSA-N. The full InChI is InChI=1S/C18H14F2N4O5/c19-11-6-5-10(7-12(11)20)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+.
What are the key properties of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 404.33 g/mol, XLogP of 0.98, 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-[(3,4-difluorophenyl)methyl]benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 11069492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).