69584419 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 16 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 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 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 21 21 22 23 24 24 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 20 21 12 14 13 23 15 29 16 30 23 20 22 9 10 33 34 11 35 36 12 37 38 13 39 40 41 42 43 44 15 16 18 19 18 19 20 45 46 22 24 25 28 26 47 27 48 27 49 50 31 32 51 52 53 54 55 56 57 58 59 60 61 1 1 1 1 1 1 1 1 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 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 4.6783 9.2619 14.2619 8.2619 8.2619 15.7619 4.6783 11.2619 12.2619 10.7619 12.7619 9.7619 13.7619 8.2619 7.7619 7.7619 6.2619 6.7619 6.7619 5.2619 3.732 3.732 15.2619 2.866 2.866 2 2 15.7619 7.7619 7.7619 16.7619 15.2619 10.6793 11.3695 12.8445 12.1542 11.3445 10.6542 12.1793 12.8695 9.1793 9.8695 14.3445 13.6542 6.4519 6.4519 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 7.2249 7.4519 8.2988 16.7619 17.3819 16.7619 14.6419 15.5719 2.1038 1.299 -2.1651 3.0311 -0.433 -1.299 0.4943 -0.433 -0.433 0.433 -1.299 0.433 -1.299 1.299 2.1651 0.433 1.299 2.1651 0.433 1.299 1.799 0.799 -2.1651 2.299 0.299 1.799 0.799 -3.0311 3.8971 -1.299 -3.0311 -3.8971 -0.6451 -1.0436 -0.221 0.1776 0.6451 1.0436 -1.5111 -1.9096 0.221 -0.1776 -1.087 -0.6885 2.702 -0.1039 2.919 -0.321 2.109 0.489 4.2071 4.434 3.5871 -0.989 -1.836 -1.609 -3.6511 -3.0311 -2.4111 -3.8971 -4.434 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 14 14 15 16 17 17 21 21 22 24 25 26 20 21 20 22 15 16 18 19 18 19 22 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983D36ECD80D27A2E4B19B86382AE5C015EAE887B0F01E0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-2-propenoic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylacrylic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29NO5S/c1-17(2)25(27)31-14-10-6-5-9-13-30-23-20(28-3)15-18(16-21(23)29-4)24-26-19-11-7-8-12-22(19)32-24/h7-8,11-12,15-16H,1,5-6,9-10,13-14H2,2-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFVGNIHOFIJLJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.17664420 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.17664420 32 0 0 0 0 0 0 0 1 -1