46944230 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 16 8 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 17 19 14 15 11 40 12 41 13 42 16 43 20 24 27 17 18 20 21 45 12 13 33 14 34 15 35 16 36 17 37 38 39 19 20 44 22 23 25 46 26 47 25 26 48 49 28 29 30 50 31 51 32 52 32 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 3 12 13 33 1 1 12 4 14 11 34 2 1 13 5 15 11 35 2 1 14 2 12 16 36 1 1 15 2 17 13 37 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 3.46 5.135 2.5369 4.269 2.5369 6.8671 6.3513 7.3012 5.078 4.95 3.403 4.269 3.403 5.135 4.269 6.001 4.269 4.769 3.769 5.3568 5.5378 6.5323 5.1311 6.7134 7.1201 5.7189 6.8944 7.4822 5.8999 7.0755 5.4932 6.081 3.403 4.8059 3.403 5.672 5.0051 6.3996 5.6025 2.5369 4.8059 2 7.404 3.4046 4.3334 6.7845 4.5145 7.7367 5.4667 8.0988 5.5355 7.4399 4.8766 5.8288 1.8763 3.964 5.464 6.464 3.464 4.964 0.2207 -4.0334 1.8763 -0.7974 4.964 5.464 3.964 4.964 3.464 5.464 2.464 0.9252 0.9252 0.1162 -1.6064 -1.5018 -2.5199 -3.2244 -2.3109 -3.3289 -4.947 -5.756 -5.0515 -6.6695 -5.965 -6.774 5.5841 5.774 3.344 4.654 3.039 5.939 5.939 6.0841 6.774 3.774 5.274 0.4236 -0.8622 -0.9354 -2.5847 -2.246 -3.8953 -5.6912 -4.5499 -7.1711 -6.0298 -7.3404 8 8 8 8 5 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 11 12 13 14 15 18 21 21 22 23 24 24 27 27 28 29 30 31 17 19 17 18 3 4 5 16 37 19 22 23 25 26 25 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000034608000000000000001D000001E0410080000081CA5D602B0C792C81608AC012572540482F8A0672A38088815B66CC80F7622E4B1BB977828E7D411FBE887F0F0260000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-phenoxyphenyl)-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-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-4-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-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O7S/c25-10-16-17(26)18(27)19(28)20(31-16)22-24-15(11-32-22)21(29)23-12-6-8-14(9-7-12)30-13-4-2-1-3-5-13/h1-9,11,16-20,25-28H,10H2,(H,23,29)/t16-,17+,18+,19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFGHCIKCPMQNEQ-LCWAXJCOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.11477222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CSC(=N3)C4C(C(C(C(O4)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CSC(=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 2021.05.07 170 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.11477222 32 5 5 0 0 0 0 0 1 -1