Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Methyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate

NMR Quality Control Of Fragment Libraries For Screening synonyms


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Molecular Formula: C10H10N2O2S

Natural Isotopic Abundance Mass: 222.2635999999999

Mono-Isotopic Molecular Masses:

  • C12N14: 222.04629857
  • C13N14: 232.07984695000005
  • C12N15: 224.04036835600002
  • C13N15: 234.07391673600006

InChI string: InChI=1S/C10H10N2O2S/c1-6-4-3-5-7-8(6)11-9(15-7)12-10(13)14-2/h3-5H,1-2H3,(H,11,12,13)

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,