49786646 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 17 16 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 26 26 27 25 14 16 11 12 9 35 13 36 21 14 15 21 22 40 10 11 28 12 29 30 13 31 14 32 33 34 16 17 18 19 37 20 38 20 21 39 23 24 25 41 26 42 27 27 43 44 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 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 4 10 11 28 1 1 11 3 9 13 31 1 1 12 3 14 10 32 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 2.866 9.0084 11.1798 12.9399 12.8353 5.4641 9.0084 4.5981 12.1308 11.1798 12.1308 10.592 12.9399 9.592 8.0622 8.0622 7.1962 7.1962 6.3301 6.3301 5.4641 3.732 3.732 2.866 2.866 2 2 12.6833 10.6429 11.432 12.0339 10.2061 13.2117 13.5358 12.8751 13.3369 7.1962 7.1962 5.7932 4.5981 4.269 2.866 1.4631 1.4631 2.6022 -1.7025 -0.0888 -1.9856 1.1845 1.1022 -0.0931 -0.3978 -1.3978 -1.7068 -0.3978 -0.8978 0.19 -0.8978 -0.3978 -1.3978 0.1022 -1.8978 -0.3978 -1.3978 0.1022 0.1022 1.1022 -0.3978 1.6022 0.1022 1.1022 -1.1163 -2.0168 -2.2732 0.2146 -0.1404 -0.3673 0.3609 -2.6022 1.5489 0.7222 -2.5178 -1.7078 -1.0178 1.4122 -1.0178 -0.2078 1.4122 8 8 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 11 12 15 15 16 17 18 19 22 22 23 24 25 26 14 16 14 15 4 13 32 16 17 18 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B380044000000000000000000000000016240000030600000000000005801F400001E06100800000C1EA1DE2230C1B2C81608AC032572540483F0A0650F3848983D3066D80B30B2E19791876108659400FBC987BCF8068E10000040020001002000008004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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-chlorophenyl)-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3-benzothiazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-chlorophenyl)-2-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-1,3-benzothiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17ClN2O4S/c20-11-2-1-3-12(7-11)21-18(25)10-4-5-17-13(6-10)22-19(27-17)15-8-14(24)16(9-23)26-15/h1-7,14-16,23-24H,8-9H2,(H,21,25)/t14-,15+,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIWMYSVWSXBOJX-ARFHVFGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.0597559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17ClN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC=C4)Cl)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC=C4)Cl)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.0597559 27 3 3 0 0 0 0 0 1 -1