4-(1,3-benzothiazol-2-ylsulfanyl)-1,1,2-trimethyl-butane-1,2,3-tricarboxylic acid

Systemtic Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,1,2-trimethyl-butane-1,2,3-tricarboxylic acid Openeye Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,1,2-trimethyl-butane-1,2,3-tricarboxylic acid CAS Name: 4-(1,3-benzothiazol-2-ylthio)-1,1,2-trimethylbutane-1,2,3-tricarboxylic acid IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,1,2-trimethylbutane-1,2,3-tricarboxylic acid Traditional Name: 4-(1,3-benzothiazol-2-ylthio)-1,1,2-trimethyl-butane-1,2,3-tricarboxylic acid Formula: C17H19NO6S2 MolecularWeight: 397.46586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19NO6S2/c1-16(2,13(21)22)17(3,14(23)24)9(12(19)20)8-25-15-18-10-6-4-5-7-11(10)26-15/h4-7,9H,8H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)