[8-chloranyl-5-(2-dimethylaminoethyl)-2-(4-methylphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloranyl-4-nitro-benzoate

Systemtic Name: [8-chloranyl-5-(2-dimethylaminoethyl)-2-(4-methylphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloranyl-4-nitro-benzoate Openeye Name: [8-chloro-5-(2-dimethylaminoethyl)-4-oxo-2-(p-tolyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid [8-chloro-5-(2-dimethylaminoethyl)-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name: [8-chloro-5-(2-dimethylaminoethyl)-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid [8-chloro-5-(2-dimethylaminoethyl)-4-keto-2-(p-tolyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C27H25Cl2N3O5S MolecularWeight: 574.4755

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2C(C(=O)N(C3=C(S2)C=C(C=C3)Cl)CCN(C)C)OC(=O)C4=C(C=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC=C(C=C1)C2C(C(=O)N(C3=C(S2)C=C(C=C3)Cl)CCN(C)C)OC(=O)C4=C(C=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C27H25Cl2N3O5S/c1-16-4-6-17(7-5-16)25-24(37-27(34)20-10-9-19(32(35)36)15-21(20)29)26(33)31(13-12-30(2)3)22-11-8-18(28)14-23(22)38-25/h4-11,14-15,24-25H,12-13H2,1-3H3