tert-butyl 8-nitro-7-oxidanyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate

Systemtic Name: tert-butyl 8-nitro-7-oxidanyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate Openeye Name: tert-butyl 7-hydroxy-8-nitro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate CAS Name: 7-hydroxy-8-nitro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 7-hydroxy-8-nitro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate Traditional Name: 7-hydroxy-8-nitro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid tert-butyl ester Formula: C14H18N2O5S MolecularWeight: 326.36812

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCSC2=CC(=C(C=C2C1)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCSC2=CC(=C(C=C2C1)O)[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O5S/c1-14(2,3)21-13(18)15-4-5-22-12-7-10(16(19)20)11(17)6-9(12)8-15/h6-7,17H,4-5,8H2,1-3H3