25162768 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 7 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 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 16 17 17 18 19 21 21 21 22 22 23 23 24 24 25 26 27 27 27 30 30 30 31 32 32 32 33 33 33 19 20 14 30 16 32 27 29 28 29 31 13 20 20 28 39 22 31 46 34 13 14 15 19 17 16 35 18 18 36 37 38 23 24 29 25 26 25 40 26 41 42 43 28 44 45 47 48 49 33 50 51 52 34 53 54 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 3 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 54 5.0981 2.866 6.3301 3.736 4.9116 2.1537 3.1928 3.7891 3.5103 4.7751 3.4185 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4071 4.0981 3.5549 4.3684 4.5494 2.9672 4.9562 3.3739 3.3292 3.917 3.1482 2 4.1874 6.3301 4.5941 4.0063 6.001 3.1951 4.5981 5.9967 2.8937 4.9139 2.3505 5.5728 3.0094 2.8152 2.8986 5.3917 1.69 1.4631 2.31 5.7101 6.3301 6.9501 5.1081 5.0248 -2.855 -5.3939 -7.3939 0.5901 -1.028 1.2946 5.7578 -3.8061 -2.046 5.0533 8.3939 -5.3939 -4.3939 -5.8939 -5.8939 -6.8939 -6.8939 -7.3939 -3.8061 -2.855 2.3126 4.1397 2.4172 3.1217 3.3307 4.0352 -0.3235 -1.1325 1.3991 -5.8939 5.8623 -8.3939 6.7758 7.5849 -5.5839 -7.2039 -8.0139 -3.9977 -2.1108 1.9156 3.0569 3.3955 4.5368 0.0232 -0.7694 5.1181 -5.357 -6.2039 -6.4308 -8.3939 -9.0139 -8.3939 6.4292 7.2218 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 12 12 13 14 15 16 17 21 21 22 22 23 24 19 20 13 20 14 15 19 17 16 18 18 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CA5DE02B3DF92C81408BC0725F27C0282F8A9652A39098835766CD88EA6B2E4BD9F8731286ED513D8E9A7F8D9B39E09000100000800001200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-[[4-(2,5-dimethoxyphenyl)-2-thiazolyl]amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-cyanoacetyl)amino]benzoic acid [2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-34-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,9,12H2,1-2H3,(H,25,28)(H,26,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPYIYSAAVFXZSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.11035554 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N4O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 168 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.11035554 34 0 0 0 0 0 0 0 1 -1