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

Systemtic Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloranyl-4-nitro-benzoate Openeye Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid [5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C27H26ClN3O6S MolecularWeight: 556.02984

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)C4=CC=C(C=C4)OC

Isomeric SMILES

CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H26ClN3O6S/c1-29(2)14-15-30-22-6-4-5-7-23(22)38-25(17-8-11-19(36-3)12-9-17)24(26(30)32)37-27(33)20-13-10-18(31(34)35)16-21(20)28/h4-13,16,24-25H,14-15H2,1-3H3