4-nitro-2-[2-(phenylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

Systemtic Name: 4-nitro-2-[2-(phenylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione Openeye Name: 2-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-4-nitro-isoindoline-1,3-dione CAS Name: 4-nitro-2-[2-(phenylmethylthio)-1,3-benzothiazol-6-yl]isoindole-1,3-dione IUPAC Name: 2-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-4-nitroisoindole-1,3-dione Traditional Name: 2-[2-(benzylthio)-1,3-benzothiazol-6-yl]-4-nitro-isoindoline-1,3-quinone Formula: C22H13N3O4S2 MolecularWeight: 447.48632

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC3=C(S2)C=C(C=C3)N4C(=O)C5=C(C4=O)C(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC3=C(S2)C=C(C=C3)N4C(=O)C5=C(C4=O)C(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C22H13N3O4S2/c26-20-15-7-4-8-17(25(28)29)19(15)21(27)24(20)14-9-10-16-18(11-14)31-22(23-16)30-12-13-5-2-1-3-6-13/h1-11H,12H2