44039069 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 58 16 16 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 21 22 24 24 25 25 27 28 29 30 31 32 32 32 33 33 33 34 34 34 14 18 23 30 21 32 22 33 20 26 31 13 26 41 20 23 47 15 23 19 31 49 16 17 20 24 25 15 35 36 30 22 37 21 38 26 39 40 27 28 29 29 27 42 28 43 44 45 46 48 34 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 55 56 57 58 3.917 5.4071 2 5.4641 2.866 4.7305 3.1928 3.1482 4.5981 3.7891 4.7751 3.732 3.5549 3.5103 4.0981 4.5981 2.866 3.3292 4.3684 3.732 2.866 4.5981 4.5981 4.5494 2.9672 3.736 4.9562 3.3739 3.732 5.0981 4.1874 2 5.4641 4.5941 2.9963 3.0796 5.135 2.3291 2.8152 2.8986 2.5316 4.9139 2.3505 5.5728 3.0094 3.732 5.135 5.4625 5.3917 1.38 2 2.62 4.8441 5.4641 6.0841 5.1605 4.8463 4.0277 0.4265 -2.2471 -7.3349 -7.3349 -3.8349 2.2536 7.3168 2.9581 -3.8349 -2.2471 6.6123 -5.3349 3.8717 -0.487 -1.296 -5.8349 -5.8349 1.2356 5.6988 -4.3349 -6.8349 -6.8349 -2.8349 3.9762 4.6807 2.1491 4.8897 5.5942 -7.3349 -1.296 7.4213 -8.3349 -8.3349 8.3349 -0.1403 -0.933 -5.5249 -5.5249 1.5823 0.7896 2.8933 3.4746 4.6159 4.9546 6.0958 -7.9549 -4.1449 -0.7944 6.6771 -8.3349 -8.9549 -8.3349 -8.3349 -8.9549 -8.3349 8.0827 8.9013 8.587 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 12 13 13 15 16 17 19 19 21 22 24 25 23 30 15 23 16 17 24 25 30 22 21 27 28 29 29 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80060000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815166CC88C2732E4BD9B8431286DD517E8E9A7BAE81C8E00008108000000000001021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[2-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]methyl]thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N4O5S2/c1-14(28)24-16-4-6-17(7-5-16)25-21(29)13-33-11-18-12-34-23(26-18)27-22(30)15-8-19(31-2)10-20(9-15)32-3/h4-10,12H,11,13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLXCGWWJVZZVGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.11881223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.11881223 34 0 0 0 0 0 0 0 1 -1