propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[[2-methyl-7-[[3-(trifluoromethyloxy)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[[2-methyl-7-[[3-(trifluoromethyloxy)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: isopropyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[[2-methyl-7-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[2,1-b]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-6-imidazo[2,1-b]thiazol-4-iumyl]methyl]amino]-oxomethyl]amino]benzoic acid propan-2-yl ester; 2,2,2-trifluoroacetate IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[[2-methyl-7-[3-(trifluoromethoxy)benzyl]imidazo[2,1-b]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoic acid isopropyl ester; 2,2,2-trifluoroacetate Formula: C37H35F6N5O8S MolecularWeight: 823.757919

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+]2=C(S1)N(C(=C2)CN(C(CC3=CC=C(C=C3)O)C(=O)N)C(=O)NC4=CC=C(C=C4)C(=O)OC(C)C)CC5=CC(=CC=C5)OC(F)(F)F.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=C[N+]2=C(S1)N(C(=C2)CN([C@@H](CC3=CC=C(C=C3)O)C(=O)N)C(=O)NC4=CC=C(C=C4)C(=O)OC(C)C)CC5=CC(=CC=C5)OC(F)(F)F.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C35H34F3N5O6S.C2HF3O2/c1-21(2)48-32(46)25-9-11-26(12-10-25)40-33(47)43(30(31(39)45)16-23-7-13-28(44)14-8-23)20-27-19-41-17-22(3)50-34(41)42(27)18-24-5-4-6-29(15-24)49-35(36,37)38;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,39,40,44,45,46,47);(H,6,7)/t30-;/m0./s1