46948282 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 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 23 23 23 24 24 25 25 26 26 27 28 29 27 28 15 17 11 13 10 37 14 38 22 15 16 22 23 44 11 12 30 14 31 13 32 33 15 34 35 36 17 18 19 20 39 21 40 21 22 41 24 42 43 25 26 28 45 27 46 29 29 47 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 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 10 5 12 11 30 2 1 11 4 10 14 31 1 1 13 4 15 12 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 2 3.732 10.7404 12.9118 14.6719 14.5674 7.1962 10.7404 6.3301 13.8629 13.8629 12.9118 12.3241 14.6719 11.3241 9.7942 9.7942 8.9282 8.9282 8.0622 8.0622 7.1962 5.4641 4.5981 4.5981 3.732 2.866 3.732 2.866 13.7659 13.7659 12.3749 13.164 11.9382 14.9437 15.2679 14.6071 15.069 8.9282 8.9282 7.5252 5.8626 5.0656 6.3301 5.135 3.732 2.3291 0.7766 -2.2234 -1.0281 0.5856 -1.3112 1.8589 1.7766 0.5814 0.2766 -0.7234 0.2766 -1.0324 -0.2234 0.8644 -0.2234 0.2766 -0.7234 0.7766 -1.2234 0.2766 -0.7234 0.7766 0.7766 0.2766 -0.7234 0.7766 0.2766 -1.2234 -0.7234 -1.3357 0.889 -1.3424 -1.5988 0.534 0.3072 1.0353 -1.9278 2.2234 1.3966 -1.8434 -1.0334 1.2516 1.2516 -0.3434 -1.0334 1.3966 -1.0334 8 8 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 10 11 13 16 16 17 18 19 20 24 24 25 26 27 28 15 17 15 16 5 14 34 17 18 19 20 21 21 25 26 28 27 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 579 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380046000000000000000000000000016240000030600000000000005801F400001E06100800000C1EE1DE2630C1B2C81608AC032572540483F0A0650F384898BD3866D80B30B2E19791876108658600FBC987BCF8068E1000006000800100200000C001000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,5-dichlorophenyl)methyl]-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-[(3,5-dichlorophenyl)methyl]-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>-[(3,5-dichlorophenyl)methyl]-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-[(3,5-dichlorophenyl)methyl]-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-[[3,5-bis(chloranyl)phenyl]methyl]-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-(3,5-dichlorobenzyl)-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/C20H18Cl2N2O4S/c21-12-3-10(4-13(22)6-12)8-23-19(27)11-1-2-18-14(5-11)24-20(29-18)16-7-15(26)17(9-25)28-16/h1-6,15-17,25-26H,7-9H2,(H,23,27)/t15-,16+,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BRRYXCQSVCPTLQ-GVDBMIGSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.0364336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18Cl2N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NCC4=CC(=CC(=C4)Cl)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)NCC4=CC(=CC(=C4)Cl)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 2021.05.07 452.0364336 29 3 3 0 0 0 0 0 1 -1