56457880 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 16 16 9 8 8 8 8 8 7 7 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 7 -1 10 1 1 1 1 1 2 2 3 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 4 5 11 12 17 22 23 15 10 10 13 14 15 19 13 28 29 14 30 31 32 33 34 35 16 17 18 20 19 36 21 21 37 38 23 24 25 26 39 27 40 27 41 42 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 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 8.9282 4.5981 2.866 9.4282 9.9282 5.4641 8.0622 8.9282 7.1962 8.0622 8.0622 8.9282 7.1962 8.0622 6.3301 6.3301 5.4641 7.1962 7.1962 5.4641 6.3301 3.732 2.866 3.732 2 2.866 2 8.4607 7.6636 9.1403 9.5388 6.9841 6.5856 7.6636 8.4607 7.7331 4.9272 6.3301 4.269 1.4631 2.866 1.4631 2.317 -0.183 0.817 3.183 2.317 1.317 -3.183 -1.683 1.317 -2.183 2.817 1.317 2.317 0.817 0.817 -0.183 -0.683 -0.683 -1.683 -1.683 -2.183 -0.683 -0.183 -1.683 -0.683 -2.183 -1.683 3.2919 3.2919 0.7344 1.4246 2.8996 2.2093 0.342 0.342 -0.373 -1.993 -2.803 -1.993 -0.373 -2.803 -1.993 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 22 22 23 24 25 26 17 18 20 19 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 649 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B39006000000000000000000000000000000000003C6080000000000000014000001F04040000000C08C5D80CB0C18310400A890225525370C20000240A102888190864CA082032A09591842108608600A8C9871C88008E00040040000400000008008000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitro-phenyl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-5-nitrophenyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[2-(2-fluorophenyl)sulfanyl-5-nitro-phenyl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1-diketo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-5-nitro-phenyl]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(20(22)23)11-13(15)17(21)19-7-9-27(24,25)10-8-19/h1-6,11H,7-10H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DZZZWFKARHWELV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.04064209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H15FN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.04064209 27 0 0 0 0 0 0 0 1 -1