Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42897
Common Name:	Benzthiazide
Systematic Name:	3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
RefMet Name:	Benzthiazide
Synonyms:	[PubChem Synonyms]
Exact Mass:	430.9835 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H14ClN3O4S3
InChIKey:	NDTSRXAMMQDVSW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Thiadiazines
ClassyFire subclass:	Benzothiadiazines
ClassyFire direct parent:	1,2,4-benzothiadiazine-1,1-dioxides
SMILES:	c1ccc(cc1)CSCC1=Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2343
CHEBI ID:	3047
HMDB ID:	HMDB0014702
KEGG ID:	C07759
Chemspider ID:	2253
EPA CompTox DB:	DTXCID102658
Plant Metabolite Hub(Pmhub):	MS000019659

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.