2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]isoindole-1,3-dione

Systemtic Name: 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-(thiazol-2-ylmethyl)-4-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-(2-thiazolylmethyl)-4-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 4-[4-(3-thenyl)piperazin-4-ium-1-yl]-2-(thiazol-2-ylmethyl)isoindoline-1,3-quinone Formula: C21H21N4O2S2+ MolecularWeight: 425.54704

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC=C2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=NC=CS5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=NC=CS5

InChI

InChI=1S/C21H20N4O2S2/c26-20-16-2-1-3-17(19(16)21(27)25(20)13-18-22-5-11-29-18)24-8-6-23(7-9-24)12-15-4-10-28-14-15/h1-5,10-11,14H,6-9,12-13H2/p+1