3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid CAS Name: 3-[(1,3-benzothiazol-2-ylthio)oxy-oxomethyl]-3-octadecylheneicosanoic acid IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-3-octadecylhenicosanoic acid Traditional Name: 3-(1,3-benzothiazol-2-ylthio)oxycarbonyl-3-stearyl-heneicosanoic acid Formula: C47H81NO4S2 MolecularWeight: 788.28034

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C47H81NO4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(41-44(49)50,45(51)52-54-46-48-42-37-33-34-38-43(42)53-46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-41H2,1-2H3,(H,49,50)