40940012 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 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 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 12 13 14 15 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 16 20 26 26 7 8 17 16 21 27 11 12 19 28 29 13 14 15 13 16 18 14 31 15 32 30 33 34 35 36 37 26 38 39 27 40 41 21 22 23 24 42 25 43 25 44 45 1 1 1 2 1 1 1 2 1 3 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 16 18 13 30 9 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 4.6783 6.7619 5.2619 10.7619 4.6783 13.2619 9.7619 11.2619 7.7619 6.2619 9.2619 9.2619 6.7619 8.2619 8.2619 5.2619 11.2619 6.7619 12.2619 3.732 3.732 2.866 2.866 2 2 6.2619 12.7619 10.6793 11.3695 6.4519 9.5719 9.5719 7.9519 7.9519 11.7988 11.5719 10.7249 7.2368 7.2368 12.8445 12.1542 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 0.433 0.433 -1.299 -0.433 0.433 -1.299 0.433 0.433 1.299 -1.299 0.933 -0.067 1.433 -0.567 0.933 -0.067 2.1651 -2.1651 -1.5111 -1.9096 -0.9699 0.9699 -1.836 0.9699 -1.836 0.123 0.9699 0.743 0.9005 1.6976 -1.087 -0.6885 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 9 9 11 12 20 20 21 22 23 24 16 20 16 21 11 12 14 15 14 15 21 22 23 24 25 25 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C9B3081008BC0724F24C0083F0A0610A3848983D38649808A0B2E0919184200864C000E8C8073480000E08000000000001001000000000000200000000000000 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(methyl)amino]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(methyl)amino]phenyl]-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(methyl)amino]phenyl]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(methyl)amino]phenyl]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(methyl)amino]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(methyl)amino]phenyl]but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O2S/c1-24(12-4-11-22)17-9-7-15(8-10-17)13-16(14-20(25)26)21-23-18-5-2-3-6-19(18)27-21/h2-3,5-10,13H,4,12,14H2,1H3,(H,25,26)/p-1/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADPYFCLSKYEEET-DTQAZKPQSA-M 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 2021.05.07 376.11197300 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N3O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC#N)C1=CC=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC#N)C1=CC=C(C=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2 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 2021.05.07 376.11197300 27 0 0 0 1 1 0 0 1 -1