49778397 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 30 30 29 18 20 31 15 16 12 39 13 40 14 41 17 42 25 18 19 25 26 46 13 14 32 15 33 16 34 17 35 18 36 37 38 20 21 22 23 43 24 44 24 25 45 27 28 29 47 30 48 31 31 49 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 2 1 1 1 2 1 2 1 1 12 5 13 14 32 1 1 13 6 15 12 33 2 1 14 7 16 12 34 2 1 15 4 13 17 35 1 1 16 4 18 14 36 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 3.732 9.8744 2 11.958 13.458 14.458 11.458 12.958 6.3301 9.8744 5.4641 12.958 13.458 11.958 12.958 11.458 13.458 10.458 8.9282 8.9282 8.0622 8.0622 7.1962 7.1962 6.3301 4.5981 4.5981 3.732 3.732 2.866 2.866 12.648 13.768 11.338 12.648 11.033 13.933 13.933 14.078 14.768 11.768 13.268 8.0622 8.0622 6.6592 5.4641 5.135 3.732 2.3291 3.3175 -0.9872 2.3175 -1.0485 1.5496 -0.1825 1.5496 -2.7806 1.8175 0.6222 0.3175 0.6835 -0.1825 0.6835 -1.0485 -0.1825 -1.9145 -0.1825 0.3175 -0.6825 0.8175 -1.1825 0.3175 -0.6825 0.8175 0.8175 1.8175 0.3175 2.3175 0.8175 1.8175 1.2205 -0.7194 0.6835 -1.5855 -0.9186 -2.3131 -1.516 1.5496 -0.7194 2.0865 -3.3175 1.4375 -1.8025 -0.9925 -0.3025 2.1275 -0.3025 0.5075 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 13 14 15 16 19 19 20 21 22 23 26 26 27 28 29 30 18 20 18 19 5 6 7 17 36 20 21 22 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B390044000000000000000000000000016000000034608000000000005801F400001F06100800000C1EA1DE2A30C1B2C81608AC032572540483F0A0650F3848983D3066D80B30B2E19791876108679400FBC987FCF8268E10000040020001002000008004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluoro-phenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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 N-(3-chloranyl-4-fluoranyl-phenyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluoro-phenyl)-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/C20H18ClFN2O6S/c21-10-6-9(2-3-11(10)22)23-19(29)8-1-4-14-12(5-8)24-20(31-14)18-17(28)16(27)15(26)13(7-25)30-18/h1-6,13,15-18,25-28H,7H2,(H,23,29)/t13-,15+,16+,17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEMUHBSEJINTBB-PLLDYVMSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.0558133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18ClFN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)F)Cl)N=C(S2)C4C(C(C(C(O4)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)F)Cl)N=C(S2)[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 2021.05.07 468.0558133 31 5 5 0 0 0 0 0 1 -1