N-[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[2-(4-bromo-2-methyl-anilino)-2-oxo-ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: N-[2-(4-bromo-2-methyl-anilino)-2-keto-ethyl]-4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C19H18BrN3O3S MolecularWeight: 448.33352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C19H18BrN3O3S/c1-11-8-13(20)3-4-14(11)22-18(25)10-21-19(26)12-2-5-16-15(9-12)23-17(24)6-7-27-16/h2-5,8-9H,6-7,10H2,1H3,(H,21,26)(H,22,25)(H,23,24)