49795470 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 53 54 55 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 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 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 26 26 26 27 27 28 28 29 29 30 30 31 16 18 13 14 10 39 11 40 12 41 15 42 23 16 17 23 24 26 11 12 32 13 33 14 34 15 35 16 36 37 38 18 19 20 21 43 22 44 22 23 45 25 46 47 27 28 48 49 50 29 51 30 52 31 53 31 54 55 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 1 1 1 1 2 1 2 1 1 1 1 10 3 11 12 32 1 1 11 4 13 10 33 2 1 12 5 14 10 34 2 1 13 2 11 15 35 1 1 14 2 16 12 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 52 53 54 55 9.8744 11.958 13.458 14.458 11.458 12.958 6.3301 9.8744 5.4641 12.958 13.458 11.958 12.958 11.458 13.458 10.458 8.9282 8.9282 8.0622 8.0622 7.1962 7.1962 6.3301 4.5981 3.732 5.4641 3.732 2.866 2.866 2 2 12.648 13.768 11.338 12.648 11.033 13.933 13.933 14.078 14.768 11.768 13.268 8.0622 8.0622 6.6592 4.9966 4.1996 4.8441 5.4641 6.0841 4.269 2.866 2.866 1.4631 1.4631 -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 -0.067 -0.067 1.433 -0.567 0.933 -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 1.908 1.908 -0.067 -0.687 -0.067 -0.377 2.053 -1.187 1.243 -0.377 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 11 12 13 14 17 17 18 19 20 21 25 25 27 28 29 30 16 18 16 17 3 4 5 15 36 18 19 20 21 22 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 621 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 4 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 00000371E07B380040000000000000000000000000016000000034608000000000005801F400001E04000800000C1CE1DE0632C1B3081608AC032572540483F0A0650A3848983D3864D80B30B2E09591876108678600FBC987FCF8268E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-N-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-methyl-N-(phenylmethyl)-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>-benzyl-<I>N</I>-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-benzyl-N-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 2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-N-methyl-N-(phenylmethyl)-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-N-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/C22H24N2O6S/c1-24(10-12-5-3-2-4-6-12)22(29)13-7-8-16-14(9-13)23-21(31-16)20-19(28)18(27)17(26)15(11-25)30-20/h2-9,15,17-20,25-28H,10-11H2,1H3/t15-,17+,18+,19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VRASKNXEUVWHEB-DABHTEOTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.13550766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C(=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 CN(CC1=CC=CC=C1)C(=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 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.13550766 31 5 5 0 0 0 0 0 1 -1