tert-butyl 2-cyano-5-[5-methyl-2-oxidanylidene-5-(1,3-thiazol-2-yl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-[5-methyl-2-oxidanylidene-5-(1,3-thiazol-2-yl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-(5-methyl-2-oxo-5-thiazol-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate CAS Name: 2-cyano-5-[5-methyl-2-oxo-5-(2-thiazolyl)-1H-4,1-benzoxazepin-7-yl]-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-[5-methyl-2-oxo-5-(1,3-thiazol-2-yl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate Traditional Name: 2-cyano-5-(2-keto-5-methyl-5-thiazol-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid tert-butyl ester Formula: C23H22N4O4S MolecularWeight: 450.51018

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=NC=CS4

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=NC=CS4

InChI

InChI=1S/C23H22N4O4S/c1-22(2,3)31-21(29)27-15(12-24)6-8-18(27)14-5-7-17-16(11-14)23(4,20-25-9-10-32-20)30-13-19(28)26-17/h5-11H,13H2,1-4H3,(H,26,28)