(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylate CAS Name: (1S,2S)-2-(1,3-benzothiazol-2-yl)-1-cyclohexanecarboxylic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate Traditional Name: (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c1-12(22)15(10-21)17(24)11-26-20(25)14-7-3-2-6-13(14)19-23-16-8-4-5-9-18(16)27-19/h4-5,8-9,13-15,22H,2-3,6-7,11H2,1H3/t13-,14-,15?/m0/s1