44015990 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 17 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 11 12 13 13 13 16 16 17 17 19 20 21 21 22 23 24 24 25 25 26 27 27 29 29 29 30 30 30 26 15 22 28 19 29 20 30 14 18 15 18 35 14 21 36 12 15 12 14 31 32 22 16 17 18 20 33 19 34 23 23 24 25 37 38 26 39 27 40 28 28 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 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 2.9672 5.4071 4.9562 2 5.4641 4.9116 2.866 4.5981 3.3292 3.7891 3.5103 4.0981 3.732 3.917 4.5981 4.5981 2.866 3.732 2.866 4.5981 3.736 5.0981 3.732 3.1482 4.7305 3.5549 5.1372 4.5494 2 5.4641 2.9963 3.0796 5.135 2.3291 5.135 2.7126 5.4625 3.732 2.5316 5.0949 5.7538 1.38 2 2.62 4.8441 5.4641 6.0841 6.4032 -0.5245 6.6123 -5.6123 -5.6123 2.2536 -2.1123 -2.1123 2.9581 -0.5245 1.2356 0.4265 -3.6123 2.1491 -1.1123 -4.1123 -4.1123 -2.6123 -5.1123 -5.1123 3.8717 0.4265 -5.6123 4.6807 3.9762 5.5942 4.8897 5.6988 -6.6123 -6.6123 1.5823 0.7896 -3.8023 -3.8023 -2.4223 2.8933 0.9281 -6.2323 4.6159 3.4746 4.9546 -6.6123 -7.2323 -6.6123 -6.6123 -7.2323 -6.6123 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 13 13 16 17 19 20 21 21 24 25 26 27 15 22 12 15 22 16 17 20 19 23 23 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B390044000000000000000000000000016000000030600000000000000001D000001F06100000000C0E85DE2AB3D792C81408AC032572740082F8A9652F39098815366EC88C273AE5FF9B8431286DD517C8E9A7BAE81C8E00000108020000000000021004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(3-chloro-4-fluoro-anilino)-2-oxo-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(3-chloro-4-fluoro-anilino)-2-keto-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17ClFN3O4S/c1-28-14-5-11(6-15(9-14)29-2)19(27)25-20-24-13(10-30-20)8-18(26)23-12-3-4-17(22)16(21)7-12/h3-7,9-10H,8H2,1-2H3,(H,23,26)(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBYIJGHFUWDUGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.0612331 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17ClFN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NC3=CC(=C(C=C3)F)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NC3=CC(=C(C=C3)F)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.0612331 30 0 0 0 0 0 0 0 1 -1