7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyridin-3-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-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyridin-3-yl]sulfanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-trityloxyimino-acetyl]amino]-3-[[4-[2-(tert-butoxycarbonylamino)ethylsulfanyl]-3-pyridyl]sulfanyl]-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-[[4-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylthio]-3-pyridinyl]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-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyridin-3-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-trityloximino-acetyl]amino]-3-[[4-[2-(tert-butoxycarbonylamino)ethylthio]-3-pyridyl]thio]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C43H40ClN7O7S4 MolecularWeight: 930.5334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCSC1=C(C=NC=C1)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)NCCSC1=C(C=NC=C1)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/C43H40ClN7O7S4/c1-42(2,3)57-41(56)47-21-22-59-28-19-20-46-23-29(28)61-30-24-60-38-33(37(53)51(38)34(30)39(54)55)48-36(52)32(31-35(44)62-40(45)49-31)50-58-43(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,23,33,38H,21-22,24H2,1-3H3,(H2,45,49)(H,47,56)(H,48,52)(H,54,55)/b50-32+