68352943 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 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 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 12 12 13 13 14 14 15 15 16 16 17 18 19 20 22 23 23 23 24 24 25 25 25 26 26 28 28 29 29 30 30 31 32 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 27 30 17 23 18 34 19 35 20 36 21 37 24 26 27 31 10 11 42 43 12 44 45 13 16 14 15 17 46 19 47 18 48 22 49 20 21 21 22 50 24 51 52 53 54 27 28 29 32 33 32 55 33 56 31 38 39 57 58 59 60 61 62 63 64 65 66 67 68 69 70 40 71 41 72 41 73 74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.6783 11.2619 18.2619 15.2619 12.2619 17.2619 9.2619 4.6783 14.2619 15.2619 13.7619 15.7619 12.7619 15.2619 16.7619 14.2619 12.2619 17.2619 15.7619 12.7619 16.7619 13.7619 10.7619 9.7619 6.2619 8.2619 5.2619 6.7619 6.7619 3.732 3.732 7.7619 7.7619 18.7619 14.2619 12.7619 18.2619 2.866 2.866 2 2 13.6793 14.3695 15.8445 15.1542 12.4519 14.6419 17.0719 14.8819 14.0719 11.3445 10.6542 9.1793 9.8695 6.4519 6.4519 8.0719 8.0719 19.2988 19.0719 18.2249 14.2619 13.6419 14.2619 13.2988 13.0719 12.2249 18.2619 18.8819 18.2619 2.866 2.866 1.4631 1.4631 3.7688 1.232 -2.232 -3.9641 2.9641 -3.9641 2.9641 2.1594 -0.5 -0.5 0.366 -1.366 0.366 -2.232 -1.366 1.232 1.232 -2.232 -3.0981 2.0981 -3.0981 2.0981 2.0981 2.0981 2.9641 2.9641 2.9641 3.8301 2.0981 3.4641 2.4641 3.8301 2.0981 -1.366 -3.9641 3.8301 -3.9641 3.9641 1.9641 3.4641 2.4641 -0.7121 -1.1106 -0.2879 0.1106 -0.1709 -2.232 -0.8291 1.232 2.635 2.3101 2.7087 1.886 1.4875 4.3671 1.5611 4.3671 1.5611 -1.676 -0.8291 -1.056 -3.3441 -3.9641 -4.5841 3.5201 4.3671 4.1401 -4.5841 -3.9641 -3.3441 4.5841 1.3441 3.7741 2.1541 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 11 11 12 12 13 14 15 16 17 18 19 20 25 25 26 26 28 29 30 30 31 38 39 40 27 30 27 31 13 16 14 15 17 19 18 22 20 21 21 22 28 29 32 33 32 33 31 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 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 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 00000371F07E38004000000000000000000000000001600000003060C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE80790F0FE0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H33NO6S/c1-35-27-16-11-22(9-10-23-20-29(36-2)32(38-4)30(21-23)37-3)19-28(27)40-18-17-39-25-14-12-24(13-15-25)33-34-26-7-5-6-8-31(26)41-33/h5-8,11-16,19-21H,9-10,17-18H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCXILOPFSTZSDL-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 2021.05.07 571.20285895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H33NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.20285895 41 0 0 0 0 0 0 0 1 -1