7-[2-(cyanomethylsulfanyl)ethanoylamino]-3-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

Systemtic Name: 7-[2-(cyanomethylsulfanyl)ethanoylamino]-3-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Openeye Name: 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid CAS Name: 7-[[2-(cyanomethylthio)-1-oxoethyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid IUPAC Name: 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Traditional Name: 7-[[2-(cyanomethylthio)acetyl]amino]-8-keto-3-methoxy-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Formula: C12H13N3O5S2 MolecularWeight: 343.37872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CSC2C(C(=O)N2C1C(=O)O)NC(=O)CSCC#N

Isomeric SMILES

COC1=CSC2C(C(=O)N2C1C(=O)O)NC(=O)CSCC#N

InChI

InChI=1S/C12H13N3O5S2/c1-20-6-4-22-11-8(14-7(16)5-21-3-2-13)10(17)15(11)9(6)12(18)19/h4,8-9,11H,3,5H2,1H3,(H,14,16)(H,18,19)