2-(1,3-benzothiazol-2-ylsulfanyl)-2-hepta-1,6-dien-4-yl-3-methyl-butanedioic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-2-hepta-1,6-dien-4-yl-3-methyl-butanedioic acid Openeye Name: 2-(1-allylbut-3-enyl)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-butanedioic acid CAS Name: 2-(1,3-benzothiazol-2-ylthio)-2-hepta-1,6-dien-4-yl-3-methylbutanedioic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-2-hepta-1,6-dien-4-yl-3-methylbutanedioic acid Traditional Name: 2-(1-allylbut-3-enyl)-2-(1,3-benzothiazol-2-ylthio)-3-methyl-succinic acid Formula: C19H21NO4S2 MolecularWeight: 391.50434

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)C(C(CC=C)CC=C)(C(=O)O)SC1=NC2=CC=CC=C2S1

Isomeric SMILES

CC(C(=O)O)C(C(CC=C)CC=C)(C(=O)O)SC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C19H21NO4S2/c1-4-8-13(9-5-2)19(17(23)24,12(3)16(21)22)26-18-20-14-10-6-7-11-15(14)25-18/h4-7,10-13H,1-2,8-9H2,3H3,(H,21,22)(H,23,24)