8-oxidanylidene-7-(prop-2-enylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 8-oxidanylidene-7-(prop-2-enylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-(allylcarbamoylamino)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 8-oxo-7-[[oxo-(prop-2-enylamino)methyl]amino]-3-[(2-pyrimidinylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 8-oxo-7-(prop-2-enylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-(allylcarbamoylamino)-8-keto-3-[(2-pyrimidylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C16H17N5O4S2 MolecularWeight: 407.46728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=O)NC1C2N(C1=O)C(=C(CS2)CSC3=NC=CC=N3)C(=O)O

Isomeric SMILES

C=CCNC(=O)NC1C2N(C1=O)C(=C(CS2)CSC3=NC=CC=N3)C(=O)O

InChI

InChI=1S/C16H17N5O4S2/c1-2-4-17-15(25)20-10-12(22)21-11(14(23)24)9(7-26-13(10)21)8-27-16-18-5-3-6-19-16/h2-3,5-6,10,13H,1,4,7-8H2,(H,23,24)(H2,17,20,25)