6219091 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 59 60 61 62 16 9 9 9 8 8 8 8 8 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 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 2 3 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 25 26 26 26 27 27 29 29 30 32 32 32 33 33 33 34 35 35 36 36 37 39 39 39 15 21 38 38 38 19 26 17 32 28 62 28 31 15 22 27 31 54 14 15 16 14 18 20 40 28 41 42 18 19 43 23 23 44 22 24 25 45 29 46 30 47 31 48 49 34 35 30 50 51 39 52 53 34 36 38 55 37 56 37 57 58 59 60 61 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 12 15 16 14 40 13 2 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 59 60 61 62 4.6783 16.2619 16.6279 14.8959 10.7619 9.7619 6.7619 5.2619 12.7619 4.6783 12.7619 6.2619 7.7619 6.7619 5.2619 6.7619 9.2619 8.2619 9.7619 8.2619 3.732 3.732 9.2619 2.866 2.866 11.2619 13.7619 6.2619 2 2 12.2619 9.2619 15.2619 14.2619 14.2619 15.7619 15.2619 15.7619 9.7619 6.4519 7.2368 7.2368 7.9519 7.9519 9.5719 2.866 2.866 11.3695 10.6793 1.4631 1.4631 8.7869 8.7869 12.4519 13.9519 13.9519 16.3819 15.5719 9.2249 10.0719 10.2988 6.4519 1.2377 3.8971 2.5311 3.5311 -0.433 -2.1651 3.0311 2.1651 -0.433 -0.3717 1.299 0.433 -0.433 -0.433 0.433 1.299 -1.299 -1.299 -0.433 0.433 0.933 -0.067 0.433 1.433 -0.567 0.433 1.299 2.1651 0.933 -0.067 0.433 -3.0311 2.1651 2.1651 0.433 1.299 0.433 3.0311 -3.8971 -0.9699 0.9005 1.6976 -1.836 0.9699 0.9699 2.053 -1.187 1.0436 0.6451 1.243 -0.377 -2.6326 -3.4296 1.836 2.702 -0.1039 1.299 -0.1039 -4.2071 -4.434 -3.5871 3.568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 13 17 17 19 20 21 21 22 24 25 27 27 29 33 33 35 36 15 21 15 22 18 20 18 19 23 23 22 24 25 29 30 34 35 30 34 36 37 37 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B39804000000000000000000000000001600000003060C000000000005801F400001F04100800000C0CA1DE1232CFB2C81608AC0325F25C0283F8A0612A3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000140000041004000028000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]amino]ethoxy]phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-keto-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H23F3N2O5S/c1-2-37-23-13-17(12-18(14-26(35)36)27-33-21-8-3-4-9-24(21)39-27)10-11-22(23)38-16-25(34)32-20-7-5-6-19(15-20)28(29,30)31/h3-13,15H,2,14,16H2,1H3,(H,32,34)(H,35,36)/b18-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FTUFGIOYWZYKAZ-LDADJPATSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.12797750 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H23F3N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.12797750 39 0 0 0 1 1 0 0 1 -1