46944182 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 17 16 8 8 8 8 8 7 7 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 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 19 19 19 20 20 21 22 22 23 23 24 24 25 21 15 17 12 13 10 32 11 33 14 34 18 15 16 18 19 36 11 12 26 13 27 14 28 15 29 30 31 17 18 35 20 37 38 21 22 23 24 39 25 40 25 41 42 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 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 4 11 12 26 1 1 11 5 13 10 27 2 1 12 3 10 14 28 1 1 13 3 15 11 29 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 2 6.5468 8.7104 10.2626 8.1346 10.49 3.732 6.3776 4.5981 9.5195 8.5413 9.624 8.0413 10.49 7.0468 5.4641 5.5686 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 9.359 8.9315 9.5915 7.5784 10.7021 11.1006 10.8522 8.499 11.0269 5.1079 5.135 3.52 3.1215 5.135 2.3291 5.135 3.732 -1.6891 2.5133 2.2859 0.2155 -0.2368 3.3791 1.3109 0.9041 -0.1891 0.8846 0.6767 1.8791 1.5427 2.3791 1.6473 1.3109 2.3054 0.8109 -0.6891 -1.6891 -2.1891 -2.1891 -3.1891 -3.1891 -3.6891 0.2857 0.1949 2.4983 0.8299 1.7965 2.4868 0.4071 -0.7384 3.6891 2.7202 -0.4991 -0.1065 -0.7968 -1.8791 -3.4991 -3.4991 -4.3091 8 8 8 8 5 5 6 5 8 8 8 8 8 8 8 2 2 8 8 10 11 12 13 16 20 20 21 22 23 24 15 17 15 16 4 5 14 29 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B380044000000000000000000000000016240000030000000000000000001C000001E06100800000C1EE5DE26B08192C81608AC032572540482F0A0670F38088895B826C80B7022A19331976008678600BB8887F0F0060E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2-chlorophenyl)methyl]-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chlorobenzyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17ClN2O5S/c17-9-4-2-1-3-8(9)5-18-15(23)10-7-25-16(19-10)14-13(22)12(21)11(6-20)24-14/h1-4,7,11-14,20-22H,5-6H2,(H,18,23)/t11-,12-,13-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NRODISFBMOUHJW-AAVRWANBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.0546705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC(=O)C2=CSC(=N2)C3C(C(C(O3)CO)O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC(=O)C2=CSC(=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.0546705 25 4 4 0 0 0 0 0 1 -1