3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C23H17N7O5 — CID 21234031

IUPAC3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESNc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C23H17N7O5/c24-21-20(28-35-29-21)22-26-16-6-1-2-7-17(16)30(22)12-19(31)27-25-11-15-8-9-18(34-15)13-4-3-5-14(10-13)23(32)33/h1-11H,12H2,(H2,24,29)(H,27,31)(H,32,33)/b25-11+
InChIKeyNYEJLAPAHGAIEO-OPEKNORGSA-N
MW471.43 g/mol
LogP2.78
Rot. Bonds7

About 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 21234031) has the molecular formula C23H17N7O5 and a molecular weight of 471.43 g/mol. Its IUPAC name is 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID21234031
Molecular FormulaC23H17N7O5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Name3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESNc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C23H17N7O5/c24-21-20(28-35-29-21)22-26-16-6-1-2-7-17(16)30(22)12-19(31)27-25-11-15-8-9-18(34-15)13-4-3-5-14(10-13)23(32)33/h1-11H,12H2,(H2,24,29)(H,27,31)(H,32,33)/b25-11+
InChIKeyNYEJLAPAHGAIEO-OPEKNORGSA-N
XLogP2.78
TPSA174.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 135615215
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 4890167
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135547291
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 3951419
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135679495
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4186011
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6031270
[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 124556815
2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 6998525
3-[5-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1104271
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135608245
3-[5-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6302659

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 21234031) is 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is NYEJLAPAHGAIEO-OPEKNORGSA-N. The full InChI is InChI=1S/C23H17N7O5/c24-21-20(28-35-29-21)22-26-16-6-1-2-7-17(16)30(22)12-19(31)27-25-11-15-8-9-18(34-15)13-4-3-5-14(10-13)23(32)33/h1-11H,12H2,(H2,24,29)(H,27,31)(H,32,33)/b25-11+.
What are the key properties of 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 471.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21234031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).