Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68274
Common Name:	Cbs 113A
Systematic Name:	5-methyl-2-(thiazol-2-ylamino)phenol;hydrochloride
Synonyms:	Cbs-113 A; Phenol, 5-methyl-2-(2-thiazolylamino)-, monohydrochloride; Icoduline hydrochloride; 2-(2-Hydroxy-4-methylphenyl)aminothiazole [PubChem Synonyms]
Exact Mass:	242.0281 (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:	C10H11ClN2OS
InChIKey:	OAQDENGCTUPZEL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Cresols [C0001272]
ClassyFire direct parent:	Meta cresols [C0001273]
SMILES:	Cc1ccc(c(c1)O)Nc1nccs1.Cl
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	163834
KEGG ID:	C14081

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	171.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.15 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.90
Molar Refractivity:	58.24
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

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