52722166 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 16 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 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 6 7 7 7 7 8 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 23 23 24 25 26 26 26 27 27 27 9 11 10 18 20 26 21 27 18 9 12 8 9 28 29 10 30 31 32 33 12 13 14 15 34 16 35 16 36 37 19 22 23 24 20 38 21 25 24 40 25 39 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 22 17 40 24 41 18 2 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 4.6783 8.2619 10.7619 12.7619 9.7619 4.6783 6.2619 6.7619 5.2619 7.7619 3.732 3.732 2.866 2.866 2 2 11.2619 9.2619 10.7619 11.2619 12.2619 10.7619 12.2619 9.7619 12.7619 11.2619 13.7619 6.8445 6.1542 6.1793 6.8695 8.3445 7.6542 2.866 2.866 1.4631 1.4631 10.1419 12.5719 11.0719 9.4519 13.3819 10.7249 11.5719 11.7988 13.7619 14.3819 13.7619 3.7688 1.232 -3.0981 -3.0981 2.0981 2.1594 2.9641 2.0981 2.9641 2.0981 3.4641 2.4641 3.9641 1.9641 3.4641 2.4641 -0.5 1.232 -1.366 -2.232 -2.232 0.366 -0.5 0.366 -1.366 -3.9641 -3.0981 3.1761 3.5747 1.886 1.4875 2.3101 2.7087 4.5841 1.3441 3.7741 2.1541 -1.366 0.0369 0.903 -0.1709 -1.366 -4.2741 -4.501 -3.6541 -3.7181 -3.0981 -2.4781 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 11 12 13 14 15 17 17 19 20 21 23 9 11 9 12 12 13 14 15 16 16 19 23 20 21 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 501 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983C36ECD80D26A2E4B19B86302A64C011EAE987B0C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-2-propenoic acid 3-(1,3-benzothiazol-2-yl)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl (<I>E</I>)-3-(3,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)acrylic acid 3-(1,3-benzothiazol-2-yl)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO4S/c1-24-17-11-9-15(14-18(17)25-2)10-12-21(23)26-13-5-8-20-22-16-6-3-4-7-19(16)27-20/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3/b12-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DQEVTAJZRSCAQX-ZRDIBKRKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC(=O)OCCCC2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=C/C(=O)OCCCC2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.11912932 27 0 0 0 1 1 0 0 1 -1