5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 5-(4-methyl-1-piperazin-1-iumyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-carbonitrile IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-carbonitrile Formula: C24H25N3O4S MolecularWeight: 451.538

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C20H21N3S.C4H4O4/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20;5-3(6)1-2-4(7)8/h2-7,12,18H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-