49789844 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 16 8 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 1 1 1 1 1 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 8 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 25 26 26 26 27 27 28 28 28 17 19 14 15 11 36 12 37 13 38 16 39 24 27 28 17 18 24 25 45 12 13 29 14 30 15 31 16 32 17 33 34 35 19 20 21 22 40 23 41 23 24 42 26 43 44 27 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 11 3 12 13 29 1 1 12 4 14 11 30 2 1 13 5 15 11 31 2 1 14 2 12 16 32 1 1 15 2 17 13 33 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 10.7404 12.8241 14.3241 15.3241 12.3241 13.8241 7.1962 2.866 10.7404 6.3301 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 3.732 2 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 5.8626 5.0656 6.3301 4.1996 4.9966 4.1306 3.3335 2.31 1.4631 1.69 -0.3717 -0.433 2.1651 0.433 2.1651 -2.1651 2.433 0.933 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 1.433 1.433 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 1.908 1.908 0.313 0.4581 0.4581 1.908 1.908 1.97 1.743 0.8961 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 1 1 9 9 11 12 13 14 15 18 18 19 20 21 22 17 19 17 18 3 4 5 16 33 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000034400000000000005801F000001E04100800000C1CE1DE0632C1B2C81608AC032572540483F0A0650A384898BD3864D80B30B2E09591876108679600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-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/C18H24N2O7S/c1-26-6-2-5-19-17(25)9-3-4-12-10(7-9)20-18(28-12)16-15(24)14(23)13(22)11(8-21)27-16/h3-4,7,11,13-16,21-24H,2,5-6,8H2,1H3,(H,19,25)/t11-,13+,14+,15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXUFCKQGEQTOIO-DZQJYWQESA-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 2021.05.07 412.13042228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CC2=C(C=C1)SC(=N2)C3C(C(C(C(O3)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCNC(=O)C1=CC2=C(C=C1)SC(=N2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 170 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.13042228 28 5 5 0 0 0 0 0 1 -1