60152157 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 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 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 10 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 30 32 32 33 34 34 35 35 36 36 37 38 38 38 39 39 39 40 40 40 41 41 41 12 19 11 13 14 15 21 38 29 39 30 40 31 41 12 20 12 18 24 17 22 23 17 21 14 42 43 44 45 18 32 25 26 27 46 47 20 34 35 28 25 48 28 49 33 51 50 30 52 29 53 54 31 31 33 55 56 36 57 37 58 37 59 60 61 62 63 64 65 66 67 68 69 70 71 72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 10 48 25 16 50 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 4.6783 10.7619 8.2619 9.7619 11.2619 14.2619 12.2619 4.6783 6.2619 12.7619 11.2619 5.2619 9.7619 9.2619 7.7619 13.7619 12.2619 6.7619 3.732 3.732 10.7619 13.7619 12.2619 6.7619 14.2619 14.2619 12.7619 11.2619 12.2619 13.7619 12.7619 8.2619 7.7619 2.866 2.866 2 2 9.2619 10.7619 15.2619 12.7619 9.1793 9.8695 9.8445 9.1542 12.5719 6.4519 14.0719 12.5719 14.8819 6.4519 14.8819 12.4519 10.9519 8.8819 8.0719 2.866 2.866 1.4631 1.4631 8.7249 8.9519 9.7988 10.2249 10.4519 11.2988 15.2619 15.8819 15.2619 12.2249 13.0719 13.2988 5.0679 1.6651 2.5311 -0.067 -2.6651 -4.3971 -4.3971 3.4584 4.2631 -0.067 0.799 4.2631 1.6651 2.5311 3.3971 -1.799 0.799 3.3971 4.7631 3.7631 -0.067 -0.067 -0.933 5.1292 -0.933 -2.6651 -1.799 -0.933 -2.6651 -3.5311 -3.5311 4.2631 5.1292 5.2631 3.2631 4.7631 3.7631 -0.933 -3.5311 -4.3971 -5.2631 1.453 1.0545 2.7431 3.1417 1.336 2.8602 0.4699 -1.47 -0.933 5.6661 -2.6651 -1.2621 -1.47 4.2631 5.6661 5.8831 2.6431 5.0731 3.4531 -0.623 -1.47 -1.243 -3.2211 -4.068 -3.8411 -5.0171 -4.3971 -3.7771 -5.5731 -5.8001 -4.9531 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 9 9 10 10 11 11 15 15 16 16 19 19 20 21 23 24 26 27 29 30 32 34 35 36 12 19 12 20 18 24 17 23 17 21 18 32 26 27 20 34 35 28 28 33 30 29 31 31 33 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 788 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07E38004000000000000000000000000001600000003060C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807B0E01C0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(<I>Z</I>)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H31NO6S/c1-35-27-15-14-22(12-13-23-19-29(36-2)32(38-4)30(20-23)37-3)18-28(27)40-17-16-39-25-9-7-8-24(21-25)33-34-26-10-5-6-11-31(26)41-33/h5-15,18-21H,16-17H2,1-4H3/b13-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QIAQHSDUIXFSBM-SEYXRHQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.18720888 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H31NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.7 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)OCCOC3=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)OCCOC3=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 2021.10.14 569.18720888 41 0 0 0 1 1 0 0 1 -1