2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-octadecoxy-4-oxidanylidene-butanoic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-octadecoxy-4-oxidanylidene-butanoic acid Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-octadecoxy-4-oxo-butanoic acid CAS Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-octadecoxy-4-oxobutanoic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-octadecoxy-4-oxobutanoic acid Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-keto-4-stearyloxy-butyric acid Formula: C30H47NO4S2 MolecularWeight: 549.82848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H47NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-28(32)23-25(29(33)34)24-36-30-31-26-20-17-18-21-27(26)37-30/h17-18,20-21,25H,2-16,19,22-24H2,1H3,(H,33,34)