3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)benzo[b][1]benzothiepin-9-ol; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-chloranyl-5-(4-methylpiperazin-1-ium-1-yl)benzo[b][1]benzothiepin-9-ol; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)benzo[b][1]benzothiepin-9-ol; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-chloro-5-(4-methyl-1-piperazin-1-iumyl)-9-benzo[b][1]benzothiepinol; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)benzo[b][1]benzothiepin-9-ol; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)benzo[b][1]benzothiepin-9-ol; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C23H23ClN2O5S MolecularWeight: 474.95712

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)C2=CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1CC[NH+](CC1)C2=CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C19H19ClN2OS.C4H4O4/c1-21-6-8-22(9-7-21)17-10-13-2-4-15(23)12-19(13)24-18-5-3-14(20)11-16(17)18;5-3(6)1-2-4(7)8/h2-5,10-12,23H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-