7-azanyl-3-(azidomethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropanoate; 4-methylbenzenesulfonate

Systemtic Name: 7-azanyl-3-(azidomethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropanoate; 4-methylbenzenesulfonate Openeye Name: 7-amino-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropanoate; 4-methylbenzenesulfonate CAS Name: 7-amino-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropanoate; 4-methylbenzenesulfonate IUPAC Name: 7-amino-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropanoate; 4-methylbenzenesulfonate Traditional Name: 7-amino-3-(azidomethyl)-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 2,2-dimethylpropionate; tosylate Formula: C20H24N5O8S2-3 MolecularWeight: 526.56326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)C(=O)[O-].C1C(=C(N2C(S1)C(C2=O)N)C(=O)[O-])CN=[N+]=[N-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)C(=O)[O-].C1C(=C(N2C(S1)C(C2=O)N)C(=O)[O-])CN=[N+]=[N-]

InChI

InChI=1S/C8H9N5O3S.C7H8O3S.C5H10O2/c9-4-6(14)13-5(8(15)16)3(1-11-12-10)2-17-7(4)13;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4(6)7/h4,7H,1-2,9H2,(H,15,16);2-5H,1H3,(H,8,9,10);1-3H3,(H,6,7)/p-3