4-(1,3-benzothiazol-2-ylsulfanyl)-1,2-diphenyl-cyclohexane-1,2-dicarboxylate

Systemtic Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,2-diphenyl-cyclohexane-1,2-dicarboxylate Openeye Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,2-diphenyl-cyclohexane-1,2-dicarboxylate CAS Name: 4-(1,3-benzothiazol-2-ylthio)-1,2-diphenylcyclohexane-1,2-dicarboxylate IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1,2-diphenylcyclohexane-1,2-dicarboxylate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)-1,2-diphenyl-cyclohexane-1,2-dicarboxylate Formula: C27H21NO4S2-2 MolecularWeight: 487.58994

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(CC1SC2=NC3=CC=CC=C3S2)(C4=CC=CC=C4)C(=O)[O-])(C5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

C1CC(C(CC1SC2=NC3=CC=CC=C3S2)(C4=CC=CC=C4)C(=O)[O-])(C5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C27H23NO4S2/c29-23(30)26(18-9-3-1-4-10-18)16-15-20(33-25-28-21-13-7-8-14-22(21)34-25)17-27(26,24(31)32)19-11-5-2-6-12-19/h1-14,20H,15-17H2,(H,29,30)(H,31,32)/p-2