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

Systemtic Name: 8-oxidanylidene-7-(phenethylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 8-oxo-7-(phenethylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 8-oxo-7-[[oxo-(phenethylamino)methyl]amino]-3-[(2-pyrimidinylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 8-oxo-7-(phenethylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 8-keto-7-(phenethylcarbamoylamino)-3-[(2-pyrimidylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H21N5O4S2 MolecularWeight: 471.55254

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)NCCC3=CC=CC=C3)C(=O)O)CSC4=NC=CC=N4

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)NCCC3=CC=CC=C3)C(=O)O)CSC4=NC=CC=N4

InChI

InChI=1S/C21H21N5O4S2/c27-17-15(25-20(30)22-10-7-13-5-2-1-3-6-13)18-26(17)16(19(28)29)14(11-31-18)12-32-21-23-8-4-9-24-21/h1-6,8-9,15,18H,7,10-12H2,(H,28,29)(H2,22,25,30)