2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(phenylmethyl)piperazin-1-yl]propan-1-one; ethanedioic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(phenylmethyl)piperazin-1-yl]propan-1-one; ethanedioic acid Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-benzylpiperazin-1-yl)propan-1-one; oxalic acid CAS Name: 2-(1,3-benzothiazol-2-ylthio)-1-[4-(phenylmethyl)-1-piperazinyl]-1-propanone; oxalic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-benzylpiperazin-1-yl)propan-1-one; oxalic acid Traditional Name: 2-(1,3-benzothiazol-2-ylthio)-1-(4-benzylpiperazino)propan-1-one; oxalic acid Formula: C23H25N3O5S2 MolecularWeight: 487.5917

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)SC3=NC4=CC=CC=C4S3.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)SC3=NC4=CC=CC=C4S3.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H23N3OS2.C2H2O4/c1-16(26-21-22-18-9-5-6-10-19(18)27-21)20(25)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-10,16H,11-15H2,1H3;(H,3,4)(H,5,6)