7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-3-[[2-azanyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-3-[[2-azanyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[2-amino-4-[2-(tert-butoxycarbonylamino)ethylsulfanylmethyl]thiazol-5-yl]sulfanyl-7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-trityloxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-5-chloro-4-thiazolyl)-1-oxo-2-(triphenylmethyl)oxyiminoethyl]amino]-3-[[2-amino-4-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylthio]methyl]-5-thiazolyl]thio]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[[2-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[2-amino-4-[[2-(tert-butoxycarbonylamino)ethylthio]methyl]thiazol-5-yl]thio]-7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-trityloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C42H41ClN8O7S5 MolecularWeight: 965.60234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCSCC1=C(SC(=N1)N)SC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=C(SC(=N7)N)Cl)SC2)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)NCCSCC1=C(SC(=N1)N)SC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)/C7=C(SC(=N7)N)Cl)SC2)C(=O)O

InChI

InChI=1S/C42H41ClN8O7S5/c1-41(2,3)57-40(56)46-19-20-59-21-26-37(63-38(44)47-26)61-27-22-60-35-30(34(53)51(35)31(27)36(54)55)48-33(52)29(28-32(43)62-39(45)49-28)50-58-42(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,30,35H,19-22H2,1-3H3,(H2,44,47)(H2,45,49)(H,46,56)(H,48,52)(H,54,55)/b50-29+