Metabolomics Structure Database

 
MW REGNO: 67471
Common Name:Methazolamide
Systematic Name:N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
RefMet Name:Methazolamide
Synonyms:Methenamide; Neptazaneat; Neptazane; Naptazane [PubChem Synonyms]
Exact Mass:
236.0038 (neutral)    Calculate m/z:
Formula:C5H8N4O3S2
InChIKey:FLOSMHQXBMRNHR-DAXSKMNVSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Azoles [C0000436]
ClassyFire subclass:Thiadiazoles [C0000093]
ClassyFire direct parent:Thiadiazole sulfonamides [C0002326]
SMILES:CC(=O)/N=C1\SC(=NN\1C)S(N)(=O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:4100
CHEBI ID:6822
HMDB ID:HMDB0014841
KEGG ID:C07764
EPA CompTox DB:DTXCID503281
Plant Metabolite Hub(Pmhub):MS000001720

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 182.17 Å3 molecule-1  
Toplogical Polar Sufrace Area: 105.19 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: 0.21  
Molar Refractivity: 54.06  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 2  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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