4-[2-(cyanomethylsulfanyl)ethanoylamino]-3-methylsulfonyloxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 4-[2-(cyanomethylsulfanyl)ethanoylamino]-3-methylsulfonyloxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 4-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 4-[[2-(cyanomethylthio)-1-oxoethyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 4-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 4-[[2-(cyanomethylthio)acetyl]amino]-8-keto-3-methylsulfonyloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C12H13N3O7S3 MolecularWeight: 407.44252

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OC1=C(N2C(CC2=O)SC1NC(=O)CSCC#N)C(=O)O

Isomeric SMILES

CS(=O)(=O)OC1=C(N2C(CC2=O)SC1NC(=O)CSCC#N)C(=O)O

InChI

InChI=1S/C12H13N3O7S3/c1-25(20,21)22-10-9(12(18)19)15-7(17)4-8(15)24-11(10)14-6(16)5-23-3-2-13/h8,11H,3-5H2,1H3,(H,14,16)(H,18,19)