8159601 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 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 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 8 8 8 9 9 9 9 10 10 10 12 12 12 13 13 14 14 15 16 16 17 17 19 20 21 21 22 22 23 24 24 24 26 26 27 28 28 28 29 29 29 11 14 18 24 19 28 20 29 18 25 11 15 13 25 38 10 11 30 31 18 32 33 13 16 17 34 35 15 21 22 19 36 23 37 20 23 26 39 27 40 41 25 42 43 27 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 4.6783 8.2619 14.2619 15.2619 8.2619 9.2619 4.6783 10.7619 6.2619 6.7619 5.2619 12.2619 11.2619 3.732 3.732 12.7619 12.7619 7.7619 13.7619 14.2619 2.866 2.866 13.7619 9.2619 9.7619 2 2 15.2619 15.7619 6.8445 6.1542 6.1793 6.8695 10.6793 11.3695 12.4519 12.4519 11.0719 2.866 2.866 14.0719 9.8445 9.1542 1.4631 1.4631 15.2619 15.8819 15.2619 15.2249 16.0719 16.2988 2.4698 -0.067 -0.067 -1.799 1.6651 -1.799 0.8603 -0.933 1.6651 0.799 1.6651 -1.799 -1.799 2.1651 1.1651 -0.933 -2.6651 0.799 -0.933 -1.799 2.6651 0.6651 -2.6651 -0.067 -0.933 2.1651 1.1651 -0.067 -2.6651 1.8771 2.2756 0.587 0.1885 -2.0111 -2.4096 -0.3961 -3.202 -0.3961 3.2851 0.0451 -3.202 0.1451 0.5436 2.4751 0.8551 -0.687 -0.067 0.553 -2.9751 -3.202 -2.3551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 12 12 14 14 15 16 17 19 20 21 22 26 11 14 11 15 16 17 15 21 22 19 23 20 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87302A64D611FAE807B4D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(veratrylamino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O5S/c1-26-16-8-7-14(11-17(16)27-2)12-22-19(24)13-28-21(25)10-9-20-23-15-5-3-4-6-18(15)29-20/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRGMXRHTMLQACF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.12494298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC 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 2021.05.07 414.12494298 29 0 0 0 0 0 0 0 1 -1