S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]-6-oxidanylidene-hexyl] ethanethioate

Systemtic Name: S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]-6-oxidanylidene-hexyl] ethanethioate Openeye Name: S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]piperazin-1-yl]-6-oxo-hexyl] ethanethioate CAS Name: ethanethioic acid S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-piperazinyl]-6-oxohexyl] ester IUPAC Name: S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-6-oxohexyl] ethanethioate Traditional Name: ethanethioic acid S-[6-[4-[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]piperazino]-6-keto-hexyl] ester Formula: C21H28N4O3S2 MolecularWeight: 448.60202

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCCCCC(=O)N1CCN(CC1)CC(=O)NC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(=O)SCCCCCC(=O)N1CCN(CC1)CC(=O)NC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H28N4O3S2/c1-16(26)29-14-6-2-3-9-20(28)25-12-10-24(11-13-25)15-19(27)23-21-22-17-7-4-5-8-18(17)30-21/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,22,23,27)