6-nitro-5-oxidanyl-2-(phenylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Systemtic Name: 6-nitro-5-oxidanyl-2-(phenylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one Openeye Name: 2-benzylsulfanyl-5-hydroxy-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one CAS Name: 5-hydroxy-6-nitro-2-(phenylmethylthio)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name: 2-benzylsulfanyl-5-hydroxy-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one Traditional Name: 2-(benzylthio)-5-hydroxy-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one Formula: C12H8N4O4S2 MolecularWeight: 336.34632

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NN3C(=C(C(=O)N=C3S2)[N+](=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NN3C(=C(C(=O)N=C3S2)[N+](=O)[O-])O

InChI

InChI=1S/C12H8N4O4S2/c17-9-8(16(19)20)10(18)15-11(13-9)22-12(14-15)21-6-7-4-2-1-3-5-7/h1-5,18H,6H2