3-(4-methylphenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

Systemtic Name: 3-(4-methylphenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one Openeye Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(p-tolylsulfanyl)propan-1-one CAS Name: 3-[(4-methylphenyl)thio]-1-[4-(6-nitro-1,3-benzothiazol-2-yl)-1-piperazinyl]-1-propanone IUPAC Name: 3-(4-methylphenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one Traditional Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazino]-3-(p-tolylthio)propan-1-one Formula: C21H22N4O3S2 MolecularWeight: 442.55438

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)N2CCN(CC2)C3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)N2CCN(CC2)C3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O3S2/c1-15-2-5-17(6-3-15)29-13-8-20(26)23-9-11-24(12-10-23)21-22-18-7-4-16(25(27)28)14-19(18)30-21/h2-7,14H,8-13H2,1H3