Luxabendazole

C15H12FN3O5S — CID 72019

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESCOC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyZVIDWFUBDDXAJA-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.70
Rot. Bonds5

About Luxabendazole

Luxabendazole (PubChem CID 72019) has the molecular formula C15H12FN3O5S and a molecular weight of 365.30 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound NameLuxabendazole
PubChem CID72019
Molecular FormulaC15H12FN3O5S
Molecular Weight365.30 g/mol
Exact Mass365.05
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESCOC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyZVIDWFUBDDXAJA-UHFFFAOYSA-N
XLogP2.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity576

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze Luxabendazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-hydroxybenzimidazol-2-ylcarbamate
CID 115152
methyl N-[6-(4-{[(2,5-difluorophenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10161259
methyl N-(6-phenoxy-1H-benzimidazol-2-yl)carbamate
CID 10636692
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123415
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 87767734
Methyl 5-(methoxy-1H-benzimidazole-2-yl)carbamate
CID 165882
Ethyl 5-methoxy-1H-benzimidazol-2-ylcarbamate
CID 51056302
methyl N-[6-(3-fluoropropoxy)-1H-benzimidazol-2-yl]carbamate
CID 178312160
methyl N-[6-(3,3,3-trifluoropropoxy)-1H-benzimidazol-2-yl]carbamate
CID 178313777
methyl (5-(4-aminophenoxy)-1H-benzimidazol-2-yl)carbamate
CID 12062821
2-BENZIMIDAZOLECARBAMIC ACID, 5-HYDROXY-, METHYL ESTER, BENZENESULFONATE (ester)
CID 42979
Methyl (5-((methylthio)methoxy)-1H-benzimidazol-2-yl)carbamate
CID 150257

Frequently Asked Questions

What is the IUPAC name of Luxabendazole?
The IUPAC name of Luxabendazole (CID 72019) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for Luxabendazole?
The canonical SMILES for Luxabendazole is COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F.
What is the InChIKey of Luxabendazole?
The InChIKey is ZVIDWFUBDDXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of Luxabendazole?
Luxabendazole has a molecular weight of 365.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Luxabendazole is sourced from PubChem (CID 72019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).