49778557 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 17 16 8 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 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 26 27 27 28 28 29 30 30 31 18 20 15 16 12 39 13 40 14 41 17 42 25 18 19 25 26 46 29 31 13 14 32 15 33 16 34 17 35 18 36 37 38 20 21 22 23 43 24 44 24 25 45 27 47 48 28 29 30 49 50 31 51 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 1 2 2 1 1 1 1 12 4 13 14 32 1 1 13 5 15 12 33 2 1 14 6 16 12 34 2 1 15 3 13 17 35 1 1 16 3 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 50 51 2 10.7404 12.8241 14.3241 15.3241 12.3241 13.8241 7.1962 10.7404 6.3301 2.866 13.8241 14.3241 12.8241 13.8241 12.3241 14.3241 11.3241 9.7942 9.7942 8.9282 8.9282 8.0622 8.0622 7.1962 5.4641 4.5981 4.5981 3.732 3.732 2.866 13.5141 14.6341 12.2041 13.5141 11.8991 14.799 14.799 14.9441 15.6341 12.6341 14.1341 8.9282 8.9282 7.5252 6.3301 5.8626 5.0656 5.135 3.732 3.732 -0.567 -0.3717 -0.433 2.1651 0.433 2.1651 -2.1651 2.433 1.2377 0.933 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 -0.067 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 -1.187 8 8 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 12 13 14 15 16 19 19 20 21 22 23 27 27 28 30 18 20 18 19 29 31 4 5 6 17 36 20 21 22 23 24 24 28 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000001600000003C488000000000005801FC00001E06100800000C1EE1DE263CC1B2C81608AC033577540483F0A0750F3848D8BD3866D80B30F2E1D791876108678600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6-chloro-3-pyridyl)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-[(6-chloro-3-pyridinyl)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>-[(6-chloropyridin-3-yl)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-[(6-chloropyridin-3-yl)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 N-[(6-chloranylpyridin-3-yl)methyl]-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-[(6-chloro-3-pyridyl)methyl]-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/C20H20ClN3O6S/c21-14-4-1-9(6-22-14)7-23-19(29)10-2-3-13-11(5-10)24-20(31-13)18-17(28)16(27)15(26)12(8-25)30-18/h1-6,12,15-18,25-28H,7-8H2,(H,23,29)/t12-,15+,16+,17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOEHPJISIMIMLW-COWMOVNHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.0761342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20ClN3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1C(=O)NCC3=CN=C(C=C3)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)NCC3=CN=C(C=C3)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 2021.05.07 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.0761342 31 5 5 0 0 0 0 0 1 -1