tert-butyl 2-cyano-5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate CAS Name: 2-cyano-5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid tert-butyl ester Formula: C20H21N3O3S MolecularWeight: 383.46404

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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(=S)O1)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=S)O1)C

InChI

InChI=1S/C20H21N3O3S/c1-19(2,3)26-18(24)23-13(11-21)7-9-16(23)12-6-8-15-14(10-12)20(4,5)25-17(27)22-15/h6-10H,1-5H3,(H,22,27)