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

Systemtic Name: 4-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one Openeye Name: 4-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one CAS Name: 4-[(4-chlorophenyl)thio]-1-[4-(6-nitro-1,3-benzothiazol-2-yl)-1-piperazinyl]-1-butanone IUPAC Name: 4-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one Traditional Name: 4-[(4-chlorophenyl)thio]-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazino]butan-1-one Formula: C21H21ClN4O3S2 MolecularWeight: 476.99944

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCCSC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCCSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H21ClN4O3S2/c22-15-3-6-17(7-4-15)30-13-1-2-20(27)24-9-11-25(12-10-24)21-23-18-8-5-16(26(28)29)14-19(18)31-21/h3-8,14H,1-2,9-13H2