(3,3-dimethyl-2-oxidanylidene-butyl) (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Openeye Name: (3,3-dimethyl-2-oxo-butyl) (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylate CAS Name: (1S,2R)-2-(1,3-benzothiazol-2-yl)-1-cyclohexanecarboxylic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Traditional Name: (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C20H25NO3S MolecularWeight: 359.4824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1CCCCC1C2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)[C@H]1CCCC[C@H]1C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H25NO3S/c1-20(2,3)17(22)12-24-19(23)14-9-5-4-8-13(14)18-21-15-10-6-7-11-16(15)25-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3/t13-,14+/m1/s1