7-[2-(2-azanyl-1,3-thiazol-4-yl)ethanoylamino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2-(2-azanyl-1,3-thiazol-4-yl)ethanoylamino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-(2-amino-4-thiazolyl)-1-oxoethyl]amino]-3-[[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-8-keto-3-[[(5-methyl-2-methylol-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C20H20N8O5S3 MolecularWeight: 548.6184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4C(C(C4=O)NC(=O)CC5=CSC(=N5)N)SC3)C(=O)O)CO

Isomeric SMILES

CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4C(C(C4=O)NC(=O)CC5=CSC(=N5)N)SC3)C(=O)O)CO

InChI

InChI=1S/C20H20N8O5S3/c1-8-2-13(28-20(22-8)24-11(4-29)26-28)34-5-9-6-35-17-14(16(31)27(17)15(9)18(32)33)25-12(30)3-10-7-36-19(21)23-10/h2,7,14,17,29H,3-6H2,1H3,(H2,21,23)(H,25,30)(H,32,33)