1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(phenylmethylsulfanyl)butan-1-one

Systemtic Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(phenylmethylsulfanyl)butan-1-one Openeye Name: 4-benzylsulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one CAS Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)-1-piperazinyl]-4-(phenylmethylthio)-1-butanone IUPAC Name: 4-benzylsulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one Traditional Name: 4-(benzylthio)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazino]butan-1-one Formula: C22H24N4O3S2 MolecularWeight: 456.58096

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCCSCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCCSCC4=CC=CC=C4

InChI

InChI=1S/C22H24N4O3S2/c27-21(7-4-14-30-16-17-5-2-1-3-6-17)24-10-12-25(13-11-24)22-23-19-9-8-18(26(28)29)15-20(19)31-22/h1-3,5-6,8-9,15H,4,7,10-14,16H2