56493095 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 55 56 57 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 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 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 22 23 23 24 25 25 26 26 26 27 27 28 28 29 29 30 30 32 32 32 3 4 12 13 21 24 16 31 32 10 11 14 16 21 44 21 23 12 33 34 13 35 36 37 38 39 40 15 16 41 17 18 19 42 20 43 22 45 22 46 47 24 25 26 27 28 48 49 50 29 51 30 52 31 53 31 54 55 56 57 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 14 7 15 16 41 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 55 56 57 4.5981 7.2437 5.0981 4.0981 6.3301 9.0398 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 6.3301 2 7.4128 7.9128 7.8195 8.9073 8.8141 7.2318 9.2208 7.6385 8.633 10.0343 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 8.9721 9.5239 8.8425 9.1785 6.6152 9.8374 7.2741 9.9695 10.6509 10.0991 4.5476 -0.0457 5.4136 5.4136 1.5476 -5.3091 2.5476 0.0476 -1.447 3.0476 3.0476 4.0476 4.0476 1.5476 1.0476 1.0476 0.0476 1.5476 -0.4524 1.0476 -0.4524 0.0476 -1.6549 -0.7888 -2.5684 -0.6843 -2.673 -3.3774 -3.5865 -4.291 -4.3955 -5.4136 2.465 3.1552 3.1552 2.465 3.9399 4.6302 4.6302 3.9399 1.8576 -0.2624 2.1676 -0.2624 -1.0724 1.3576 -0.2624 -1.3009 -0.6195 -0.0677 -2.1714 -3.3126 -3.6513 -4.7926 -6.0302 -5.4784 -4.797 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 27 28 29 30 21 24 21 23 16 17 18 19 20 22 22 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 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 00000371E07B38006000000000000000000000000001600000003C608000000000000001D000001E04100000000C2CC5DE06B39793C8140AAC0325727470C2F8A9612839099835AE4C988C66B2E4BD3B9430286CD113E8A82798D8A38E20000000000000004000000000000000000000000000 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-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O4S2/c1-16-20(17-8-10-19(30-2)11-9-17)24-23(31-16)25-22(27)21(18-6-4-3-5-7-18)26-12-14-32(28,29)15-13-26/h3-11,21H,12-15H2,1-2H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USLXGAKWLPUQTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.12864863 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(S1)NC(=O)C(C2=CC=CC=C2)N3CCS(=O)(=O)CC3)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(S1)NC(=O)C(C2=CC=CC=C2)N3CCS(=O)(=O)CC3)C4=CC=C(C=C4)OC 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 2021.05.07 471.12864863 32 1 0 1 0 0 0 0 1 -1