7-[2,2-bis(fluoranyl)ethanethioyl-methyl-amino]-7-methoxy-8-oxidanylidene-3-[2,2,2-triphenyl-1-(2H-1,2,3-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2,2-bis(fluoranyl)ethanethioyl-methyl-amino]-7-methoxy-8-oxidanylidene-3-[2,2,2-triphenyl-1-(2H-1,2,3-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(2,2-difluoroethanethioyl)-methyl-amino]-7-methoxy-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[(2,2-difluoro-1-sulfanylideneethyl)-methylamino]-7-methoxy-8-oxo-3-[[2,2,2-triphenyl-1-(2H-triazol-4-ylthio)ethyl]thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(2,2-difluoroethanethioyl)-methylamino]-7-methoxy-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[(2,2-difluorothioacetyl)-methyl-amino]-8-keto-7-methoxy-3-[[2,2,2-triphenyl-1-(2H-triazol-4-ylthio)ethyl]thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C33H29F2N5O4S4 MolecularWeight: 725.871266

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C(=S)C(F)F)C1(C2N(C1=O)C(=C(CS2)SC(C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)SC6=NNN=C6)C(=O)O)OC

Isomeric SMILES

CN(C(=S)C(F)F)C1(C2N(C1=O)C(=C(CS2)SC(C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)SC6=NNN=C6)C(=O)O)OC

InChI

InChI=1S/C33H29F2N5O4S4/c1-39(27(45)26(34)35)33(44-2)29(43)40-25(28(41)42)23(19-46-30(33)40)47-31(48-24-18-36-38-37-24)32(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,26,30-31H,19H2,1-2H3,(H,41,42)(H,36,37,38)