bis(phenylmethyl) 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethyl-butanedioate

Systemtic Name: bis(phenylmethyl) 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethyl-butanedioate Openeye Name: dibenzyl 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethyl-butanedioate CAS Name: 3-(1,3-benzothiazol-2-ylthio)-2,2-dimethylbutanedioic acid bis(phenylmethyl) ester IUPAC Name: dibenzyl 3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylbutanedioate Traditional Name: 3-(1,3-benzothiazol-2-ylthio)-2,2-dimethyl-succinic acid dibenzyl ester Formula: C27H25NO4S2 MolecularWeight: 491.6217

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)OCC1=CC=CC=C1)SC2=NC3=CC=CC=C3S2)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C(C(=O)OCC1=CC=CC=C1)SC2=NC3=CC=CC=C3S2)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C27H25NO4S2/c1-27(2,25(30)32-18-20-13-7-4-8-14-20)23(24(29)31-17-19-11-5-3-6-12-19)34-26-28-21-15-9-10-16-22(21)33-26/h3-16,23H,17-18H2,1-2H3