42627986 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 16 9 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 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 2 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 29 30 31 31 31 3 4 7 8 27 17 29 17 12 13 9 33 10 11 32 12 17 14 15 34 18 35 36 16 37 20 38 19 21 23 24 20 22 39 25 40 26 43 27 41 28 42 26 44 45 30 30 46 31 47 48 49 50 51 52 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 8 10 11 32 3 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 6.3301 2.866 5.8301 6.8301 5.4641 7.1962 5.4641 7.1962 7.1962 6.3301 8.0622 5.4641 4.5981 8.9282 8.0622 9.7942 6.3301 3.732 9.7942 8.9282 10.6882 10.6882 3.732 2.866 11.5942 11.5942 2.866 2 5.4641 2 4.5981 7.7331 7.7331 4.9272 4.1996 4.9966 8.9282 7.5252 8.9282 10.681 4.269 2.866 10.681 12.13 12.13 1.4631 6.0747 5.6762 1.4631 4.9081 4.0611 4.2881 -2.067 0.933 -2.933 -2.933 1.433 1.433 -1.567 -1.567 -0.567 -0.067 -0.067 -0.567 -2.067 -0.567 0.933 -0.067 0.933 -1.567 0.933 1.433 -0.6016 1.4677 -0.567 -2.067 -0.0878 0.9538 -0.067 -1.567 2.433 -0.567 2.933 -0.877 -1.877 -0.257 -2.5419 -2.5419 -1.187 1.243 2.053 -1.2216 -0.257 -2.687 2.0876 -0.3999 1.2659 -1.877 2.3253 3.0156 -0.257 3.47 3.243 2.3961 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 14 15 16 16 18 18 19 19 21 22 23 24 25 27 28 11 14 15 16 20 19 21 23 24 20 22 25 26 27 28 26 30 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 781 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B39004000000000000000000000000000000000003060C1000000000000C15400001F00104000000C28E1980E3208C2400400880220D648308200002000000888810804C808243A80B11186200866800008A8C798C8E08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-[(3-fluorophenyl)methyl]-3-(2-naphthyl)-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-fluorophenyl)methyl]-3-(2-naphthalenyl)-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-bis(oxidanylidene)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-fluorobenzyl)-1,1-diketo-3-(2-naphthyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-20(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2,14H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OZLPRNGNHWYVRI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.12060649 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H21FN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.12060649 31 1 0 1 0 0 0 0 1 -1