BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-methyl-5-thiazoleethanol

Graphical representations:

4-methyl-5-thiazoleethanol image

View large 3D structure

Molecular Formula: C6 H9 N O S

Natural Isotopic Abundance Mass: 143.20676

Mono-Isotopic Molecular Masses:

  • C12N14: 143.0404846062
  • C13N14: 149.060613633
  • C12N15: 144.0375194994
  • C13N15: 150.0576485262

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

canonical and isomeric SMILES: CC1=C(SC=N1)CCO

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
2-(4-methyl-1,3-thiazol-5-yl)ethanol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-(4-methylthiazol-5-yl)ethanol

PUBCHEM iupac CAS NAME
2-(4-methyl-5-thiazolyl)ethanol

PubChem Substance (SID):   85165153   955210   6954
PubChem Compound (CID):   1136
KEGG: Compound ID   C04294
CAS Registry IDs:   8042-97-5   137-00-8
PDB Chemical Component   TZE
Miscellaneous Databases and IDs:   Sigma-Aldrich 54405_FLUKA   ChEBI CHEBI:17957   BioCyc THZ   ChemIDplus 000137008   ChemSpider 13871915   EINECS 205-272-6   ZINC ZINC00160790   ChemDB 4730932   FEMA No 3204   Thomson Pharma 00429239   NIST Chemistry WebBook 1353310305

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773