49795834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 9 9 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 27 27 27 28 28 29 29 30 30 31 31 32 32 33 19 21 34 34 34 16 17 13 42 14 43 15 44 18 45 26 19 20 26 27 49 14 15 35 16 36 17 37 18 38 19 39 40 41 21 22 23 24 46 25 47 25 26 48 28 50 51 29 30 31 52 32 53 33 34 33 55 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 6 14 15 35 1 1 14 7 16 13 36 2 1 15 8 17 13 37 2 1 16 5 14 18 38 1 1 17 5 19 15 39 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 10.0084 3 2 4 12.092 13.592 14.592 11.592 13.092 6.4641 10.0084 5.5981 13.092 13.592 12.092 13.092 11.592 13.592 10.592 9.0622 9.0622 8.1962 8.1962 7.3301 7.3301 6.4641 4.732 3.866 3.866 3 3 2.134 2.134 3 12.782 13.902 11.472 12.782 11.167 14.067 14.067 14.212 14.902 11.902 13.402 8.1962 8.1962 6.7932 5.5981 5.1306 4.3335 4.403 3 1.597 1.597 -0.3717 -2.567 -1.567 -1.567 -0.433 2.1651 0.433 2.1651 -2.1651 2.433 1.2377 0.933 1.299 0.433 1.299 -0.433 0.433 -1.299 0.433 0.933 -0.067 1.433 -0.567 0.933 -0.067 1.433 1.433 0.933 -0.067 1.433 -0.567 0.933 -0.067 -1.567 1.836 0.9699 1.299 -0.9699 -0.3031 -1.6976 -0.9005 2.1651 -0.1039 2.702 -2.702 2.053 -1.187 -0.377 0.313 1.908 1.908 -0.377 2.053 -0.377 1.243 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 13 14 15 16 17 20 20 21 22 23 24 28 28 29 30 31 32 19 21 19 20 6 7 8 18 39 21 22 23 24 25 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398040000000000000000000000000016000000034608000000000005801F400001F04100800000C1CE1DE1630C1B2C81608AC032572540483F0A0650A384898BD3864D80B30B2E09591876108678600FBC987FCF8668E10000240000001002000048000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-benzothiazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(trifluoromethyl)benzyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21F3N2O6S/c23-22(24,25)12-3-1-2-10(6-12)8-26-20(32)11-4-5-15-13(7-11)27-21(34-15)19-18(31)17(30)16(29)14(9-28)33-19/h1-7,14,16-19,28-31H,8-9H2,(H,26,32)/t14-,16+,17+,18-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UHWCKAOBAFJDMY-QFACEVIFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.10724205 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21F3N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.10724205 34 5 5 0 0 0 0 0 1 -1