40939887 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 7 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 2 -1 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 23 24 24 25 25 28 28 29 20 22 27 27 7 8 9 20 23 26 12 13 17 30 31 18 32 33 11 12 19 14 15 34 14 35 36 16 37 20 21 26 38 39 40 41 42 43 44 45 27 46 47 23 24 25 28 48 29 49 29 50 51 1 1 1 2 1 1 1 2 1 3 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 15 11 37 16 21 20 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 49 50 51 4.6783 6.7619 5.2619 10.7619 4.6783 13.2619 9.7619 11.2619 11.2619 8.2619 7.7619 9.2619 9.2619 8.2619 6.7619 6.2619 12.2619 12.2619 7.7619 5.2619 6.7619 3.732 3.732 2.866 2.866 12.7619 6.2619 2 2 10.6793 11.3695 11.3695 10.6793 9.5719 9.5719 7.9519 6.4519 12.8445 12.1542 12.2619 12.8819 12.2619 7.2249 7.4519 8.2988 7.2368 7.2368 2.866 2.866 1.4631 1.4631 1.2377 3.0311 2.1651 -0.433 -0.3717 -3.0311 -0.433 -1.299 0.433 -1.299 -0.433 -1.299 0.433 0.433 -0.433 0.433 -1.299 0.433 -2.1651 0.433 1.299 0.933 -0.067 1.433 -0.567 -2.1651 2.1651 0.933 -0.067 -1.5111 -1.9096 1.0436 0.6451 -1.836 0.9699 0.9699 -0.9699 -1.087 -0.6885 -0.187 0.433 1.053 -1.8551 -2.702 -2.4751 0.9005 1.6976 2.053 -1.187 1.243 -0.377 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 10 10 11 13 22 22 23 24 25 28 20 22 20 23 12 13 11 12 14 14 23 24 25 28 29 29 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C9B3081008BC0724F24C0083F0A0610A3848983D38649808A0B2E0919184200864C000E8C8073480800E88000040001001001000008000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methyl-phenyl]but-3-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-butenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]but-3-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]but-3-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methyl-phenyl]but-3-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(ethyl)amino]-2-methyl-phenyl]but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O2S/c1-3-26(12-6-11-24)19-10-9-17(16(2)13-19)14-18(15-22(27)28)23-25-20-7-4-5-8-21(20)29-23/h4-5,7-10,13-14H,3,6,12,15H2,1-2H3,(H,27,28)/p-1/b18-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSYDPUDPRHKUDZ-NBVRZTHBSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.14327313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N3O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCC#N)C1=CC(=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCC#N)C1=CC(=C(C=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.14327313 29 0 0 0 1 1 0 0 1 -1