Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009691

Phytochemical name: 4-Methyl-5-thiazoleethanol

Synonymous chemical names:
sulfurol

External chemical identifiers:
CID:CID_1136, ChEMBL:CHEMBL1236482, ChEBI:CHEBI:17957, ZINC:ZINC000000160790, FDASRS:3XYV4I47I8, SureChEMBL:SCHEMBL259480, MolPort-001-761-367

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Chemical structure information

SMILES:
Cc1ncsc1CCO

InChI:
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

InChIKey:
BKAWJIRCKVUVED-UHFFFAOYSA-N

DeepSMILES:
Ccncsc5CCO

Functional groups:
CO, cnc, csc

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS065206, MSBNK-RIKEN_ReSpect-PS065205, MSBNK-RIKEN_ReSpect-PS065204, MSBNK-RIKEN_ReSpect-PS065203, MSBNK-RIKEN_ReSpect-PS065202, MSBNK-RIKEN_ReSpect-PS065201, MSBNK-RIKEN-PR100301, MSBNK-RIKEN-PR100300, MSBNK-Keio_Univ-KO003346, MSBNK-Keio_Univ-KO003345, MSBNK-Keio_Univ-KO003344, MSBNK-Keio_Univ-KO003343, MSBNK-Eawag-EQ01074706, MSBNK-Eawag-EQ01074709, MSBNK-EPA-ENTACT_AGILENT000403, MSBNK-EPA-ENTACT_AGILENT000405, MSBNK-Eawag-EQ01074701, MSBNK-Eawag-EQ01074702, MSBNK-Eawag-EQ01074703, MSBNK-EPA-ENTACT_AGILENT000404, MSBNK-Eawag-EQ01074705, MSBNK-Keio_Univ-KO003342, MSBNK-Eawag-EQ01074707, MSBNK-Eawag-EQ01074708, MSBNK-Eawag-EQ01074704

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cscn1

Scaffold Graph/Node level:
C1CSCN1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Thiazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Serine alkaloids

NP Classifier Class: Thiazole alkaloids

NP-Likeness score: -1.461

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Chemical structure download