4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-ethoxy-2-ethoxycarbonyl-4-oxidanylidene-butyl]benzoic acid

Systemtic Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-ethoxy-2-ethoxycarbonyl-4-oxidanylidene-butyl]benzoic acid Openeye Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-ethoxy-2-ethoxycarbonyl-4-oxo-butyl]benzoic acid CAS Name: 4-[1-(1,3-benzothiazol-2-ylthio)-4-ethoxy-2-ethoxycarbonyl-4-oxobutyl]benzoic acid IUPAC Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-ethoxy-2-ethoxycarbonyl-4-oxobutyl]benzoic acid Traditional Name: 4-[1-(1,3-benzothiazol-2-ylthio)-2-carbethoxy-4-ethoxy-4-keto-butyl]benzoic acid Formula: C23H23NO6S2 MolecularWeight: 473.56182

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C(C1=CC=C(C=C1)C(=O)O)SC2=NC3=CC=CC=C3S2)C(=O)OCC

Isomeric SMILES

CCOC(=O)CC(C(C1=CC=C(C=C1)C(=O)O)SC2=NC3=CC=CC=C3S2)C(=O)OCC

InChI

InChI=1S/C23H23NO6S2/c1-3-29-19(25)13-16(22(28)30-4-2)20(14-9-11-15(12-10-14)21(26)27)32-23-24-17-7-5-6-8-18(17)31-23/h5-12,16,20H,3-4,13H2,1-2H3,(H,26,27)