56492091 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 16 8 8 8 8 7 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 1 1 1 2 2 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 25 25 26 27 27 28 28 29 29 30 31 31 31 3 4 12 13 22 24 16 26 31 10 11 14 16 22 43 22 23 12 32 33 13 34 35 36 37 38 39 15 16 40 17 18 19 41 20 42 21 44 21 45 46 24 25 47 26 27 28 29 48 30 49 30 50 51 52 53 54 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 14 7 15 16 40 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 53 54 4.5981 7.2437 5.0981 4.0981 6.3301 6.2372 4.5981 5.4641 6.4347 5.4641 3.732 5.4641 3.732 4.5981 3.732 5.4641 3.732 2.866 2.866 2 2 6.3301 7.4128 7.9128 7.8195 7.2318 8.8141 7.6385 9.2208 8.633 5.6494 5.6762 6.0747 3.1215 3.52 6.0747 5.6762 3.52 3.1215 5.135 4.269 2.866 4.9272 2.866 1.4631 1.4631 8.5294 9.1785 7.2741 9.8374 8.8852 5.1479 5.285 6.151 4.0385 -0.5547 4.9046 4.9046 1.0385 -3.782 2.0385 -0.4615 -1.956 2.5385 2.5385 3.5385 3.5385 1.0385 0.5385 0.5385 -0.4615 1.0385 -0.9615 0.5385 -0.4615 -0.9615 -2.1639 -1.2979 -3.0775 -3.8865 -3.182 -4.8 -4.0955 -4.9046 -4.591 1.9559 2.6462 2.6462 1.9559 3.4309 4.1211 4.1211 3.4309 1.3485 -0.7715 1.6585 -0.7715 -1.5815 0.8485 -0.7715 -1.2331 -2.6804 -5.3016 -4.1603 -5.471 -4.2265 -5.0926 -4.9554 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 14 15 15 17 18 19 20 23 25 25 26 27 28 29 22 24 22 23 16 17 18 19 20 21 21 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 694 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 1 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 00000371E07B38006000000000000000000000000001600000003C608000000000000001D000001E04100000000C2CC5DE06B39793C8140AAC0325727470C2F8A9612A39098835BE2C988C66B2A4BD3B9430286ED113A8A82798C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)thiazol-2-yl]-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)-2-thiazolyl]-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,1-dioxo-1,4-thiazinan-4-yl)-<I>N</I>-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,1-diketo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)thiazol-2-yl]-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S2/c1-29-19-10-6-5-9-17(19)18-15-30-22(23-18)24-21(26)20(16-7-3-2-4-8-16)25-11-13-31(27,28)14-12-25/h2-10,15,20H,11-14H2,1H3,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLEGFBWJDJBWGZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.11299857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.11299857 31 1 0 1 0 0 0 0 1 -1