2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-decyl-dodecanoic acid

Systemtic Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-decyl-dodecanoic acid Openeye Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanyl-ethyl]-2-decyl-dodecanoic acid CAS Name: 2-[1-(1,3-benzothiazol-2-yl)-2-mercapto-2-oxoethyl]-2-decyldodecanoic acid IUPAC Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanylethyl]-2-decyldodecanoic acid Traditional Name: 2-[1-(1,3-benzothiazol-2-yl)-2-keto-2-mercapto-ethyl]-2-decyl-lauric acid Formula: C31H49NO3S2 MolecularWeight: 547.85566

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(CCCCCCCCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

Isomeric SMILES

CCCCCCCCCCC(CCCCCCCCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

InChI

InChI=1S/C31H49NO3S2/c1-3-5-7-9-11-13-15-19-23-31(30(34)35,24-20-16-14-12-10-8-6-4-2)27(29(33)36)28-32-25-21-17-18-22-26(25)37-28/h17-18,21-22,27H,3-16,19-20,23-24H2,1-2H3,(H,33,36)(H,34,35)