60152286 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 16 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 40 40 40 41 41 42 43 43 43 44 44 44 45 45 45 26 29 13 15 14 16 18 40 37 43 38 44 39 45 26 30 10 11 46 47 12 48 49 13 50 51 14 52 53 54 55 56 57 17 18 19 22 21 58 23 20 59 25 26 24 28 27 60 24 61 62 27 63 64 31 65 30 35 36 32 66 33 34 38 67 37 68 41 69 42 70 39 39 71 72 73 42 74 75 76 77 78 79 80 81 82 83 84 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 28 21 65 31 32 66 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 4.6783 13.7619 8.2619 12.7619 17.2619 14.2619 15.2619 4.6783 11.2619 10.7619 12.2619 9.7619 12.7619 9.2619 14.2619 7.7619 15.2619 13.7619 6.7619 6.2619 15.7619 8.2619 14.2619 15.2619 6.7619 5.2619 7.7619 16.7619 3.732 3.732 17.2619 16.7619 15.7619 17.2619 2.866 2.866 16.7619 15.2619 15.7619 12.2619 2 2 18.2619 13.7619 15.7619 10.6793 11.3695 11.3445 10.6542 12.8445 12.1542 9.1793 9.8695 12.1793 12.8695 9.8445 9.1542 15.5719 6.4519 8.8819 13.9519 15.5719 6.4519 8.0719 17.0719 17.8819 15.4519 17.8819 2.866 2.866 11.7249 11.9519 12.7988 1.4631 1.4631 18.2619 18.8819 18.2619 13.2249 13.4519 14.2988 15.2249 16.0719 16.2988 5.9339 0.799 3.3971 -0.933 -5.2631 -3.5311 -5.2631 4.3244 1.6651 2.5311 1.6651 2.5311 0.799 3.3971 -0.067 4.2631 -0.067 -0.933 4.2631 5.1292 -0.933 5.1292 -1.799 -1.799 5.9952 5.1292 5.9952 -0.933 5.6292 4.6292 -1.799 -2.6651 -2.6651 -3.5311 6.1292 4.1292 -4.3971 -3.5311 -4.3971 -1.799 5.6292 4.6292 -5.2631 -4.3971 -6.1292 1.453 1.0545 2.7431 3.1417 1.8771 2.2756 2.319 1.9205 0.587 0.1885 3.6092 4.0077 0.4699 3.7262 5.1292 -2.336 -2.336 6.5321 6.5321 -0.3961 -1.799 -2.1281 -3.5311 6.7492 3.5092 -1.489 -2.336 -2.109 5.9392 4.3192 -5.8831 -5.2631 -4.6431 -4.0871 -4.934 -4.7071 -6.4392 -6.6661 -5.8192 8 8 8 8 8 8 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 15 15 16 16 17 18 19 20 21 22 23 25 29 29 30 32 32 33 34 35 36 37 38 41 26 29 26 30 17 18 19 22 21 23 20 25 24 27 24 27 30 35 36 33 34 38 37 41 42 39 39 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 849 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E38004000000000000000000000000001600000003060C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807B0E01C0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(<I>Z</I>)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]hexoxy]phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H39NO6S/c1-39-31-19-18-26(16-17-27-23-33(40-2)36(42-4)34(24-27)41-3)22-32(31)44-21-10-6-5-9-20-43-29-13-11-12-28(25-29)37-38-30-14-7-8-15-35(30)45-37/h7-8,11-19,22-25H,5-6,9-10,20-21H2,1-4H3/b17-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PAJYNKAUIJNRRC-MSUUIHNZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.24980914 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H39NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCCCCCOC3=CC=CC(=C3)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OCCCCCCOC3=CC=CC(=C3)C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.24980914 45 0 0 0 1 1 0 0 1 -1