68297351 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 16 8 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 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 10 10 10 11 11 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 25 26 26 27 27 28 29 30 30 31 31 32 33 35 35 36 36 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 12 20 11 15 16 17 13 39 25 40 32 41 33 42 34 43 12 21 12 14 18 13 22 14 44 16 45 46 47 48 23 25 22 49 23 26 27 21 35 36 50 51 28 30 31 29 28 52 29 53 54 55 33 56 32 57 34 34 37 58 38 59 38 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 26 19 52 28 24 54 3 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 4.6783 9.2619 11.2619 8.2619 12.2619 18.2619 15.2619 17.2619 4.6783 6.2619 8.2619 5.2619 7.7619 6.7619 9.7619 10.7619 12.2619 6.7619 13.7619 3.732 3.732 7.7619 12.7619 15.7619 12.7619 14.2619 14.2619 15.2619 13.7619 15.2619 16.7619 17.2619 15.7619 16.7619 2.866 2.866 2 2 7.7619 12.7619 18.7619 14.2619 18.2619 6.4519 9.1793 9.8695 11.3445 10.6542 6.4519 8.0719 12.4519 13.9519 14.8819 15.5719 14.0719 14.6419 17.0719 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 12.2249 13.0719 13.2988 18.2249 19.0719 19.2988 14.2619 13.6419 14.2619 18.2619 18.8819 18.2619 1.2377 0.433 -1.299 2.1651 -3.0311 2.1651 3.8971 3.8971 -0.3717 0.433 0.433 0.433 1.299 1.299 -0.433 -0.433 -1.299 -0.433 -0.433 0.933 -0.067 -0.433 -0.433 1.299 -2.1651 0.433 -1.299 0.433 -2.1651 2.1651 1.299 2.1651 3.0311 3.0311 1.433 -0.567 0.933 -0.067 3.0311 -3.8971 1.299 3.8971 3.8971 1.836 -0.6451 -1.0436 -0.221 0.1776 -0.9699 -0.9699 0.1039 0.9699 -1.299 -0.1039 -2.702 2.1651 0.7621 2.053 -1.187 1.243 -0.377 3.3411 3.568 2.7211 -4.2071 -4.434 -3.5871 0.989 0.7621 1.609 4.5171 3.8971 3.2771 3.2771 3.8971 4.5171 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 1 1 9 9 10 10 11 11 13 17 17 18 19 19 20 20 21 24 24 25 26 27 30 31 32 33 35 36 37 12 20 12 21 14 18 13 22 14 23 25 22 23 27 21 35 36 30 31 29 28 29 33 32 34 34 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38004000000000000000000000000001600000003060C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807B0F01E0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[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 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H33NO7S/c1-36-26-14-12-22(10-11-23-19-30(38-3)33(40-5)31(20-23)39-4)18-29(26)42-17-16-41-27-15-13-24(21-28(27)37-2)34-35-25-8-6-7-9-32(25)43-34/h6-15,18-21H,16-17H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFQDUHMPAHDOIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.19777357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H33NO7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=C(C=C(C=C3)C4=NC5=CC=CC=C5S4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=C(C=C(C=C3)C4=NC5=CC=CC=C5S4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.19777357 43 0 0 0 1 0 1 0 1 -1