5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid

Systemtic Name: 5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid Openeye Name: 5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid CAS Name: 5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid IUPAC Name: 5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid Traditional Name: 5-(2-dimethylaminoethyl)-4-methyl-2-(3-nitrophenyl)-2H-1,5-benzothiazepine-3-carboxylic acid Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(SC2=CC=CC=C2N1CCN(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C(SC2=CC=CC=C2N1CCN(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H23N3O4S/c1-14-19(21(25)26)20(15-7-6-8-16(13-15)24(27)28)29-18-10-5-4-9-17(18)23(14)12-11-22(2)3/h4-10,13,20H,11-12H2,1-3H3,(H,25,26)