tert-butyl 8-isothiocyanato-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Systemtic Name: tert-butyl 8-isothiocyanato-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate Openeye Name: tert-butyl 8-isothiocyanato-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate CAS Name: 8-isothiocyanato-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 8-isothiocyanato-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate Traditional Name: 8-isothiocyanato-6-keto-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid tert-butyl ester Formula: C18H18N4O3S MolecularWeight: 370.42552

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=C=S)C

Isomeric SMILES

CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=C=S)C

InChI

InChI=1S/C18H18N4O3S/c1-18(2,3)25-17(24)15-14-8-21(4)16(23)12-7-11(20-10-26)5-6-13(12)22(14)9-19-15/h5-7,9H,8H2,1-4H3