49789167 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 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 29 29 30 28 17 19 14 15 11 38 12 39 13 40 16 41 24 17 18 24 25 45 12 13 31 14 32 15 33 16 34 17 35 36 37 19 20 21 22 42 23 43 23 24 44 26 27 28 46 29 47 30 30 48 49 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 1 11 4 12 13 31 1 1 12 5 14 11 32 2 1 13 6 15 11 33 2 1 14 3 12 16 34 1 1 15 3 17 13 35 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 2.866 9.0084 11.092 12.592 13.592 10.592 12.092 5.4641 9.0084 4.5981 12.092 12.592 11.092 12.092 10.592 12.592 9.592 8.0622 8.0622 7.1962 7.1962 6.3301 6.3301 5.4641 3.732 3.732 2.866 2.866 2 2 11.782 12.902 10.472 11.782 10.167 13.067 13.067 13.212 13.902 10.902 12.402 7.1962 7.1962 5.7932 4.5981 4.269 2.866 1.4631 1.4631 3.3175 -0.9872 -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 2.1275 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 12 13 14 15 18 18 19 20 21 22 25 25 26 27 28 29 17 19 17 18 4 5 6 16 35 19 20 21 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B380044000000000000000000000000016000000034608000000000005801F400001E06100800000C1EA1DE2230C1B2C81608AC032572540483F0A0650F3848983D3066D80B30B2E19791876108679400FBC987FCF8268E10000040020001002000008004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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/C20H19ClN2O6S/c21-10-2-1-3-11(7-10)22-19(28)9-4-5-14-12(6-9)23-20(30-14)18-17(27)16(26)15(25)13(8-24)29-18/h1-7,13,15-18,24-27H,8H2,(H,22,28)/t13-,15+,16+,17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGQFTZKRHRMLPE-PLLDYVMSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.0652352 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19ClN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)Cl)NC(=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)Cl)NC(=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 2021.05.07 450.0652352 30 5 5 0 0 0 0 0 1 -1