7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,3,4-thiadiazol-2-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-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,3,4-thiadiazol-2-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-[[5-[2-(tert-butoxycarbonylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]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-[[5-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylthio]-1,3,4-thiadiazol-2-yl]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-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,3,4-thiadiazol-2-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-[[5-[2-(tert-butoxycarbonylamino)ethylthio]-1,3,4-thiadiazol-2-yl]thio]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C40H37ClN8O7S5 MolecularWeight: 937.54918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCSC1=NN=C(S1)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=NN=C(S1)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/C40H37ClN8O7S5/c1-39(2,3)55-36(54)43-19-20-57-37-46-47-38(61-37)59-25-21-58-33-28(32(51)49(33)29(25)34(52)53)44-31(50)27(26-30(41)60-35(42)45-26)48-56-40(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,28,33H,19-21H2,1-3H3,(H2,42,45)(H,43,54)(H,44,50)(H,52,53)/b48-27+