6224088 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 16 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 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 3 4 4 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 16 17 17 18 19 19 20 21 22 22 23 23 24 24 25 27 27 27 29 29 30 30 30 31 32 32 33 33 34 34 35 12 15 31 20 27 18 30 26 55 26 28 12 16 28 29 48 12 13 14 13 17 19 36 26 37 38 16 22 23 18 39 20 21 40 21 41 24 42 25 43 25 44 45 28 46 47 31 32 49 50 51 33 34 52 35 53 35 54 56 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 10 12 14 13 36 11 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 4.6783 13.7619 10.7619 9.7619 6.7619 5.2619 12.7619 4.6783 12.7619 6.2619 7.7619 5.2619 6.7619 6.7619 3.732 3.732 8.2619 9.2619 8.2619 9.7619 9.2619 2.866 2.866 2 2 6.2619 11.2619 12.2619 13.7619 9.2619 14.2619 14.2619 15.2619 15.2619 15.7619 6.4519 7.2368 7.2368 7.9519 7.9519 9.5719 2.866 2.866 1.4631 1.4631 11.3695 10.6793 12.4519 8.7249 8.9519 9.7988 13.9519 15.5719 15.5719 6.4519 16.3819 0.9693 -0.7015 -0.7015 -2.4335 2.7626 1.8966 -0.7015 -0.6402 1.0306 0.1645 -0.7015 0.1645 -0.7015 1.0306 0.6645 -0.3355 -1.5675 -1.5675 0.1645 -0.7015 0.1645 1.1645 -0.8355 0.6645 -0.3355 1.8966 0.1645 0.1645 1.0306 -3.2996 0.1645 1.8966 0.1645 1.8966 1.0306 -1.2384 0.632 1.4291 -2.1044 0.7015 0.7015 1.7845 -1.4555 0.9745 -0.6455 0.7751 0.3766 1.5675 -2.9896 -3.8365 -3.6096 2.4335 -0.3724 2.4335 3.2996 1.0306 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 15 15 16 17 18 19 20 22 23 24 29 29 31 32 33 34 12 15 12 16 17 19 16 22 23 18 20 21 21 24 25 25 31 32 33 34 35 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 768 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39004000000000000000000000000001600000003060C000000000005801F400001F04100800000C0CA1DE0A32CFB2C81608AC0325F25C0283F8A0612A3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxo-ethoxy]-3-methoxy-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-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]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-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]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-[4-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethoxy]-3-methoxy-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-[4-[2-(2-fluoroanilino)-2-keto-ethoxy]-3-methoxy-phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21FN2O5S/c1-33-22-13-16(10-11-21(22)34-15-24(30)28-19-7-3-2-6-18(19)27)12-17(14-25(31)32)26-29-20-8-4-5-9-23(20)35-26/h2-13H,14-15H2,1H3,(H,28,30)(H,31,32)/b17-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYGHZWJYURWOIS-SFQUDFHCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.11552111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H21FN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4F 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 2021.05.07 492.11552111 35 0 0 0 1 1 0 0 1 -1