46948462 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 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 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 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 24 24 24 25 25 25 26 26 26 16 18 13 14 10 34 11 35 12 36 15 37 23 16 17 23 24 42 11 12 27 13 28 14 29 15 30 16 31 32 33 18 19 20 21 38 22 39 22 23 40 25 26 41 43 44 45 46 47 48 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 1 1 1 1 1 1 10 3 11 12 27 1 1 11 4 13 10 28 2 1 12 5 14 10 29 2 1 13 2 11 15 30 1 1 14 2 16 12 31 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 8.1424 10.226 11.726 12.726 9.726 11.226 4.5981 8.1424 3.732 11.226 11.726 10.226 11.226 9.726 11.726 8.726 7.1962 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 2.866 2 2.866 10.916 12.036 9.606 10.916 9.301 12.2009 12.2009 12.346 13.036 10.036 11.536 6.3301 6.3301 4.9272 2.866 3.732 1.69 1.4631 2.31 3.486 2.866 2.246 -0.3717 -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 2.433 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 0.813 0.313 1.47 0.623 0.3961 2.433 3.053 2.433 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 1 1 8 8 10 11 12 13 14 17 17 18 19 20 21 16 18 16 17 3 4 5 15 31 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 00000371E07B380040000000000000000000000000016000000034400000000000005801F000001E04100800000C3CE1DE0632C1B2C81608AC032572540483F0A0650A384898BD3864D80B30B2E09591876108679600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isopropyl-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-propan-2-yl-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>-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isopropyl-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/C17H22N2O6S/c1-7(2)18-16(24)8-3-4-11-9(5-8)19-17(26-11)15-14(23)13(22)12(21)10(6-20)25-15/h3-5,7,10,12-15,20-23H,6H2,1-2H3,(H,18,24)/t10-,12+,13+,14-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZEZWGUGMSZPHA-BGNCJLHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.11985760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=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 CC(C)NC(=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 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.11985760 26 5 5 0 0 0 0 0 1 -1