46948371 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 16 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 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 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 25 26 27 27 28 28 29 17 19 26 29 14 15 11 37 12 38 13 39 16 40 24 17 18 24 25 44 12 13 30 14 31 15 32 16 33 17 34 35 36 19 20 21 22 41 23 42 23 24 43 26 45 46 27 28 47 29 48 49 1 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 1 1 1 2 1 1 2 1 1 11 4 12 13 30 1 1 12 5 14 11 31 2 1 13 6 15 11 32 2 1 14 3 12 16 33 1 1 15 3 17 13 34 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 9.725 2.6691 11.8087 13.3087 14.3087 11.3087 12.8087 6.1808 9.725 5.3147 12.8087 13.3087 11.8087 12.8087 11.3087 13.3087 10.3087 8.7788 8.7788 7.9128 7.9128 7.0468 7.0468 6.1808 4.4487 3.5827 3.4782 2.5 2 12.4987 13.6187 11.1887 12.4987 10.8837 13.7836 13.7836 13.9287 14.6187 11.6187 13.1187 7.9128 7.9128 6.5098 5.3147 4.8472 4.0502 3.9389 2.2478 1.3834 -0.3717 1.3398 -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 -0.0615 -0.2694 0.5966 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 -0.4764 -0.8358 0.6614 8 8 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 1 1 2 2 9 9 11 12 13 14 15 18 18 19 20 21 22 26 27 28 17 19 26 29 17 18 4 5 6 16 34 19 20 21 22 23 23 27 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 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 00000371E07B380060000000000000000000000000016240000034400000000000005801FC00001E04100800000C1CE5DE06B0C1B2C81608AC032572540483F0A0650A384898BD3864D80B30B2E09591876108678600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-thienylmethyl)-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-(thiophen-2-ylmethyl)-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>-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-thenyl)-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/C19H20N2O6S2/c22-8-12-14(23)15(24)16(25)17(27-12)19-21-11-6-9(3-4-13(11)29-19)18(26)20-7-10-2-1-5-28-10/h1-6,12,14-17,22-25H,7-8H2,(H,20,26)/t12-,14+,15+,16-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIIOXNPCFBTJDZ-UVLCOCDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07627871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CSC(=C1)CNC(=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=CSC(=C1)CNC(=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 2021.05.07 189 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07627871 29 5 5 0 0 0 0 0 1 -1