2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-octadecyl-icosanoic acid

Systemtic Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-octadecyl-icosanoic acid Openeye Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanyl-ethyl]-2-octadecyl-icosanoic acid CAS Name: 2-[1-(1,3-benzothiazol-2-yl)-2-mercapto-2-oxoethyl]-2-octadecyleicosanoic acid IUPAC Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid Traditional Name: 2-[1-(1,3-benzothiazol-2-yl)-2-keto-2-mercapto-ethyl]-2-stearyl-arachidic acid Formula: C47H81NO3S2 MolecularWeight: 772.28094

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

InChI

InChI=1S/C47H81NO3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(46(50)51,43(45(49)52)44-48-41-37-33-34-38-42(41)53-44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,43H,3-32,35-36,39-40H2,1-2H3,(H,49,52)(H,50,51)