49789884 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 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 25 25 26 18 22 16 17 13 40 14 41 15 42 19 46 20 10 20 37 18 21 11 12 27 12 28 29 30 31 14 15 32 16 33 17 34 18 35 19 36 38 39 23 22 24 25 24 26 43 26 44 45 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 13 3 15 14 32 2 1 14 4 16 13 33 2 1 15 5 17 13 34 2 1 16 2 18 14 35 2 1 17 2 15 19 36 1 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 8.2764 10.36 11.86 9.86 12.86 11.36 4.732 3.866 8.2764 3 2.5 2 11.36 10.36 11.86 9.86 11.36 8.86 11.86 4.732 7.3301 7.3301 5.5981 6.4641 6.4641 5.5981 2.8395 2.975 2.025 1.4174 1.8923 11.05 9.74 12.17 9.435 11.05 3.866 12.3349 12.3349 12.48 10.17 13.17 6.4641 6.4641 5.0611 11.67 -0.3717 -0.433 2.1651 2.1651 0.433 -2.1651 2.433 0.933 1.2377 1.433 2.299 1.433 1.299 1.299 0.433 0.433 -0.433 0.433 -1.299 1.433 0.933 -0.067 0.933 1.433 -0.567 -0.067 0.8341 2.6976 2.6976 1.6451 0.8224 1.836 1.299 0.9699 -0.3031 -0.9699 0.313 -1.6976 -0.9005 2.1651 2.702 -0.1039 2.053 -1.187 -0.377 -2.702 8 8 8 8 5 6 5 6 5 8 8 8 8 8 8 1 1 9 9 13 14 15 16 17 21 21 22 23 23 25 18 22 18 21 3 4 5 35 19 22 24 25 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 535 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 00000371E07B380040000000000000000000180000016000000034400000000000005801F000001E04100800000C3CE1DE0630C1B2C81608AC032572540483F0A0650A384898BD3864D80B30B2E09591876108679600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopropyl-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-cyclopropyl-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>-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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/C17H20N2O6S/c20-6-10-12(21)13(22)14(23)15(25-10)17-19-9-5-7(1-4-11(9)26-17)16(24)18-8-2-3-8/h1,4-5,8,10,12-15,20-23H,2-3,6H2,(H,18,24)/t10-,12+,13+,14-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSJMQLCVFIZNAC-BGNCJLHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.10420754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1NC(=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 C1CC1NC(=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 2021.05.07 380.10420754 26 5 5 0 0 0 0 0 1 -1