16291223 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 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 20 20 21 22 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 15 20 23 25 18 30 19 31 23 24 13 24 46 15 21 10 14 34 35 15 36 37 12 13 38 39 16 17 40 41 23 42 43 18 44 22 45 19 22 21 26 27 47 25 48 49 28 50 29 51 29 52 53 32 54 55 33 56 57 58 59 60 61 62 63 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 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 62 63 4.6783 9.2619 15.7619 16.7619 7.7619 11.2619 11.2619 4.6783 6.7619 6.2619 12.7619 13.7619 12.2619 7.7619 5.2619 14.2619 14.2619 15.2619 15.7619 3.732 3.732 15.2619 8.2619 10.7619 9.7619 2.866 2.866 2 2 15.2619 17.2619 15.7619 18.2619 6.1793 6.8695 6.8445 6.1542 12.1793 12.8695 12.8445 12.1542 8.3445 7.6542 13.9519 13.9519 10.9519 15.5719 9.1793 9.8695 2.866 2.866 1.4631 1.4631 14.7869 14.7869 17.3695 16.6793 15.2249 16.0719 16.2988 18.2619 18.8819 18.2619 4.2018 1.6651 -2.6651 -0.933 0.799 1.6651 -0.067 2.5924 2.5311 3.3971 -0.933 -0.933 -0.067 2.5311 3.3971 -1.799 -0.067 -1.799 -0.933 3.8971 2.8971 -0.067 1.6651 0.799 0.799 4.3971 2.3971 3.8971 2.8971 -3.5311 -0.067 -4.3971 -0.067 2.319 1.9205 3.6092 4.0077 -1.1451 -1.5436 0.1451 0.5436 2.7431 3.1417 -2.336 0.4699 -0.6039 0.4699 0.587 0.1885 5.0171 1.7771 4.2071 2.5871 -3.1326 -3.9296 0.5436 0.1451 -4.7071 -4.934 -4.0871 -0.687 -0.067 0.553 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 12 12 16 17 18 19 20 20 21 26 27 28 15 20 15 21 16 17 18 22 19 22 21 26 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87382AE4D611FAE80798D1B20E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(3,4-diethoxyphenyl)ethylamino]-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 [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 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-[2-(3,4-diethoxyphenyl)ethylamino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N2O5S/c1-3-30-20-13-12-18(16-21(20)31-4-2)14-15-26-23(28)17-32-25(29)11-7-10-24-27-19-8-5-6-9-22(19)33-24/h5-6,8-9,12-13,16H,3-4,7,10-11,14-15,17H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BHVWECNTLVURTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.18754324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2)OCC 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 2021.05.07 470.18754324 33 0 0 0 0 0 0 0 1 -1