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

Systemtic Name: 3-chloranyl-5-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-chloro-5-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-chloro-5-(1-piperazin-1-iumyl)-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-chloro-5-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-chloro-5-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C22H23ClN2O5S MolecularWeight: 462.94642

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN1)C2CC3=CC=CC=C3SC4=C(C=C(C=C24)Cl)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1C[NH+](CCN1)C2CC3=CC=CC=C3SC4=C(C=C(C=C24)Cl)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C18H19ClN2OS.C4H4O4/c19-13-10-14-15(21-7-5-20-6-8-21)9-12-3-1-2-4-17(12)23-18(14)16(22)11-13;5-3(6)1-2-4(7)8/h1-4,10-11,15,20,22H,5-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-