58291257 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 16 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 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 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 16 17 10 12 10 13 15 16 18 7 8 9 10 11 27 28 29 30 31 32 33 34 35 36 37 13 38 39 40 41 15 16 19 20 18 23 24 21 42 22 43 22 44 45 25 46 26 47 26 48 49 1 1 1 1 2 1 1 2 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 1 2 2 1 1 1 1 2 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 4.6783 6.7619 5.2619 6.2619 4.6783 6.7619 7.2619 5.8958 7.6279 6.2619 6.7619 6.2619 6.7619 6.2619 6.7619 5.2619 3.732 3.732 6.7619 7.7619 7.7619 8.2619 2.866 2.866 2 2 7.7368 7.7368 5.5858 5.3589 6.2058 7.9379 8.1648 7.3179 6.2249 6.4519 7.2988 5.7869 5.7869 7.2368 7.2368 6.4519 8.0719 8.0719 8.8819 2.866 2.866 1.4631 1.4631 4.2018 -0.933 -1.799 1.6651 2.5924 -2.6651 -3.5311 -3.1651 -2.1651 -1.799 -4.3971 -0.067 0.799 3.3971 2.5311 3.3971 3.8971 2.8971 4.2631 2.5311 4.2631 3.3971 4.3971 2.3971 3.8971 2.8971 -3.9296 -3.1326 -2.6281 -3.4751 -3.702 -2.702 -1.8551 -1.6281 -4.0871 -4.934 -4.7071 0.3315 -0.4655 0.4005 1.1976 4.8001 1.9942 4.8001 3.3971 5.0171 1.7771 4.2071 2.5871 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 14 14 15 17 17 18 19 20 21 23 24 25 16 17 16 18 15 19 20 18 23 24 21 22 22 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000E0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983D366C980D26B2E4B19B863828E6C011EAE80790C0200F00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethylbutanoic acid 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2-dimethylbutyric acid 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23NO3S/c1-4-21(2,3)20(23)25-14-13-24-17-11-7-5-9-15(17)19-22-16-10-6-8-12-18(16)26-19/h5-12H,4,13-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLEVLQSLBFUATD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.13986477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)C(=O)OCCOC1=CC=CC=C1C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)C(=O)OCCOC1=CC=CC=C1C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.13986477 26 0 0 0 0 0 0 0 1 -1