methyl 6,7-bis(bromanyl)-2,2-dimethyl-5-oxidanylidene-6-(2-phenylethanoylamino)-1,4-thiazepane-3-carboxylate

Systemtic Name: methyl 6,7-bis(bromanyl)-2,2-dimethyl-5-oxidanylidene-6-(2-phenylethanoylamino)-1,4-thiazepane-3-carboxylate Openeye Name: methyl 6,7-dibromo-2,2-dimethyl-5-oxo-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylate CAS Name: 6,7-dibromo-2,2-dimethyl-5-oxo-6-[(1-oxo-2-phenylethyl)amino]-1,4-thiazepane-3-carboxylic acid methyl ester IUPAC Name: methyl 6,7-dibromo-2,2-dimethyl-5-oxo-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylate Traditional Name: 6,7-dibromo-5-keto-2,2-dimethyl-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylic acid methyl ester Formula: C17H20Br2N2O4S MolecularWeight: 508.2247

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(NC(=O)C(C(S1)Br)(NC(=O)CC2=CC=CC=C2)Br)C(=O)OC)C

Isomeric SMILES

CC1(C(NC(=O)C(C(S1)Br)(NC(=O)CC2=CC=CC=C2)Br)C(=O)OC)C

InChI

InChI=1S/C17H20Br2N2O4S/c1-16(2)12(13(23)25-3)20-15(24)17(19,14(18)26-16)21-11(22)9-10-7-5-4-6-8-10/h4-8,12,14H,9H2,1-3H3,(H,20,24)(H,21,22)