2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-hexyl-octanoic acid

Systemtic Name: 2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-hexyl-octanoic acid Openeye Name: 2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-2-sulfanyl-ethyl]-2-hexyl-octanoic acid CAS Name: 2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-mercapto-2-oxoethyl]-2-hexyloctanoic acid IUPAC Name: 2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-2-sulfanylethyl]-2-hexyloctanoic acid Traditional Name: 2-[1-(6-ethyl-1,3-benzothiazol-2-yl)-2-keto-2-mercapto-ethyl]-2-hexyl-caprylic acid Formula: C25H37NO3S2 MolecularWeight: 463.69618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCC)(C(C1=NC2=C(S1)C=C(C=C2)CC)C(=O)S)C(=O)O

Isomeric SMILES

CCCCCCC(CCCCCC)(C(C1=NC2=C(S1)C=C(C=C2)CC)C(=O)S)C(=O)O

InChI

InChI=1S/C25H37NO3S2/c1-4-7-9-11-15-25(24(28)29,16-12-10-8-5-2)21(23(27)30)22-26-19-14-13-18(6-3)17-20(19)31-22/h13-14,17,21H,4-12,15-16H2,1-3H3,(H,27,30)(H,28,29)