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2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-octyl-butanedioic acid

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-octyl-butanedioic acid

Systemtic Name:2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-octyl-butanedioic acid
Openeye Name:2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-octyl-butanedioic acid
CAS Name:2-[(1,3-benzothiazol-2-ylthio)methyl]-3-octylbutanedioic acid
IUPAC Name:2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-octylbutanedioic acid
Traditional Name:2-[(1,3-benzothiazol-2-ylthio)methyl]-3-octyl-succinic acid
Formula: C20H27NO4S2
MolecularWeight: 409.56268
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(C(CSC1=NC2=CC=CC=C2S1)C(=O)O)C(=O)O


Isomeric SMILES

CCCCCCCCC(C(CSC1=NC2=CC=CC=C2S1)C(=O)O)C(=O)O


InChI

InChI=1S/C20H27NO4S2/c1-2-3-4-5-6-7-10-14(18(22)23)15(19(24)25)13-26-20-21-16-11-8-9-12-17(16)27-20/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,22,23)(H,24,25)


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