propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[[7-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methyl]-2-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]-[[7-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methyl]-2-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]-[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-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]-[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-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]-[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[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]-[[7-[4-fluoro-3-(trifluoromethyl)benzyl]-2-methyl-imidazo[2,1-b]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoic acid isopropyl ester; 2,2,2-trifluoroacetate Formula: C37H34F7N5O7S MolecularWeight: 825.748982

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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(=C(C=C5)F)C(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(=C(C=C5)F)C(F)(F)F.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C35H33F4N5O5S.C2HF3O2/c1-20(2)49-32(47)24-7-9-25(10-8-24)41-33(48)44(30(31(40)46)15-22-4-11-27(45)12-5-22)19-26-18-42-16-21(3)50-34(42)43(26)17-23-6-13-29(36)28(14-23)35(37,38)39;3-2(4,5)1(6)7/h4-14,16,18,20,30H,15,17,19H2,1-3H3,(H3-,40,41,45,46,47,48);(H,6,7)/t30-;/m0./s1