Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149796
Common Name:	Clomethiazole
Systematic Name:	5-(2-chloroethyl)-4-methyl-1,3-thiazole
RefMet Name:	Clomethiazole
Synonyms:	Clomethiazole; Clomethiazolum; Clometiazol [PubChem Synonyms]
Exact Mass:	161.0066 (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:	C6H8ClNS
InChIKey:	PCLITLDOTJTVDJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Thiazoles
ClassyFire direct parent:	4,5-disubstituted thiazoles
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c(CCCl)scn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10783
CHEBI ID:	92875
HMDB ID:	HMDB0250350
Drugbank ID:	DB06470
CHEMBL ID:	CHEMBL315795
Plant Metabolite Hub(Pmhub):	MS000001486

Calculated physicochemical properties:

No data available

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.