4-[(5-octadecyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[(5-octadecyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxidanylidene-butanoic acid Openeye Name: 4-[(5-octadecyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxo-butanoic acid CAS Name: 4-[(5-octadecyl-1,3-benzothiazol-2-yl)thio]oxy-4-oxobutanoic acid IUPAC Name: 4-[(5-octadecyl-1,3-benzothiazol-2-yl)sulfanyloxy]-4-oxobutanoic acid Traditional Name: 4-keto-4-[(5-stearyl-1,3-benzothiazol-2-yl)thio]oxy-butyric acid Formula: C29H45NO4S2 MolecularWeight: 535.8019

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC1=CC2=C(C=C1)SC(=N2)SOC(=O)CCC(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1=CC2=C(C=C1)SC(=N2)SOC(=O)CCC(=O)O

InChI

InChI=1S/C29H45NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-26-25(23-24)30-29(35-26)36-34-28(33)22-21-27(31)32/h19-20,23H,2-18,21-22H2,1H3,(H,31,32)