(4-cyanophenyl)methyl (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

Systemtic Name: (4-cyanophenyl)methyl (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Openeye Name: (4-cyanophenyl)methyl (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylate CAS Name: (1S,2S)-2-(1,3-benzothiazol-2-yl)-1-cyclohexanecarboxylic acid (4-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Traditional Name: (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid (4-cyanobenzyl) ester Formula: C22H20N2O2S MolecularWeight: 376.4714

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C2=NC3=CC=CC=C3S2)C(=O)OCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CC[C@@H]([C@H](C1)C2=NC3=CC=CC=C3S2)C(=O)OCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H20N2O2S/c23-13-15-9-11-16(12-10-15)14-26-22(25)18-6-2-1-5-17(18)21-24-19-7-3-4-8-20(19)27-21/h3-4,7-12,17-18H,1-2,5-6,14H2/t17-,18-/m0/s1