55419358 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 16 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 30 31 31 31 12 16 13 14 14 19 25 30 26 31 15 19 41 12 17 10 11 32 33 12 34 35 14 36 37 19 20 38 18 39 40 17 23 24 21 22 42 43 44 25 45 27 46 28 47 29 48 26 27 49 29 50 51 52 53 54 55 56 57 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 13 2 19 20 38 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 4.6783 9.2619 7.7619 11.2619 12.2619 14.2619 11.2619 4.6783 6.7619 6.2619 7.7619 5.2619 9.7619 8.2619 12.2619 3.732 3.732 12.7619 10.7619 9.2619 12.2619 13.7619 2.866 2.866 12.7619 13.7619 14.2619 2 2 12.7619 15.2619 6.1793 6.8695 6.8445 6.1542 8.3445 7.6542 10.0719 12.8445 12.1542 10.9519 8.7249 8.9519 9.7988 11.6419 14.0719 2.866 2.866 14.8819 1.4631 1.4631 12.2249 13.0719 13.2988 15.2619 15.8819 15.2619 4.2018 1.6651 0.799 1.6651 -3.5311 -3.5311 -0.067 2.5924 2.5311 3.3971 2.5311 3.3971 0.799 1.6651 -0.067 3.8971 2.8971 -0.933 0.799 -0.067 -1.799 -0.933 4.3971 2.3971 -2.6651 -2.6651 -1.799 3.8971 2.8971 -4.3971 -3.5311 2.319 1.9205 3.6092 4.0077 2.7431 3.1417 1.336 0.1451 0.5436 -0.6039 0.243 -0.6039 -0.377 -1.799 -0.3961 5.0171 1.7771 -1.799 4.2071 2.5871 -4.7071 -4.934 -4.0871 -4.1511 -3.5311 -2.9111 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 13 16 16 17 18 18 21 22 23 24 25 26 28 12 16 12 17 20 17 23 24 21 22 25 27 28 29 26 27 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100000000C1CE1DE0632CFB2C81408AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87302A64D611FAE807B8D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid [2-keto-1-methyl-2-(veratrylamino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N2O5S/c1-15(23(27)24-14-16-11-12-18(28-2)19(13-16)29-3)30-22(26)10-6-9-21-25-17-7-4-5-8-20(17)31-21/h4-5,7-8,11-13,15H,6,9-10,14H2,1-3H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IMGBBVGUHNOGMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.15624311 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.15624311 31 1 0 1 0 0 0 0 1 -1