3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)-11-oxidanylidene-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)-11-oxidanylidene-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-chloro-5-(4-methyl-1-piperazin-1-iumyl)-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-chloro-11-keto-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C23H25ClN2O6S MolecularWeight: 492.9724

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)C2CC3=CC=CC=C3S(=O)C4=C(C=C(C=C24)Cl)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1CC[NH+](CC1)C2CC3=CC=CC=C3S(=O)C4=C(C=C(C=C24)Cl)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C19H21ClN2O2S.C4H4O4/c1-21-6-8-22(9-7-21)16-10-13-4-2-3-5-18(13)25(24)19-15(16)11-14(20)12-17(19)23;5-3(6)1-2-4(7)8/h2-5,11-12,16,23H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+