2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-butyl-hexanoic acid

Systemtic Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxidanylidene-2-sulfanyl-ethyl]-2-butyl-hexanoic acid Openeye Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanyl-ethyl]-2-butyl-hexanoic acid CAS Name: 2-[1-(1,3-benzothiazol-2-yl)-2-mercapto-2-oxoethyl]-2-butylhexanoic acid IUPAC Name: 2-[1-(1,3-benzothiazol-2-yl)-2-oxo-2-sulfanylethyl]-2-butylhexanoic acid Traditional Name: 2-[1-(1,3-benzothiazol-2-yl)-2-keto-2-mercapto-ethyl]-2-butyl-hexanoic acid Formula: C19H25NO3S2 MolecularWeight: 379.5367

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

Isomeric SMILES

CCCCC(CCCC)(C(C1=NC2=CC=CC=C2S1)C(=O)S)C(=O)O

InChI

InChI=1S/C19H25NO3S2/c1-3-5-11-19(18(22)23,12-6-4-2)15(17(21)24)16-20-13-9-7-8-10-14(13)25-16/h7-10,15H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,23)