17552894 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 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 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 25 25 26 16 20 24 46 24 7 8 18 16 21 27 12 13 19 28 29 11 14 15 11 16 17 30 14 31 15 32 33 34 24 35 36 37 38 39 27 40 41 21 22 23 25 42 26 43 26 44 45 1 1 1 1 2 1 1 1 2 1 3 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 16 17 11 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 46 4.6783 6.7619 5.2619 10.7619 4.6783 13.2619 9.7619 11.2619 7.7619 6.2619 6.7619 9.2619 9.2619 8.2619 8.2619 5.2619 6.7619 11.2619 12.2619 3.732 3.732 2.866 2.866 6.2619 2 2 12.7619 10.6793 11.3695 6.4519 9.5719 9.5719 7.9519 7.9519 7.2368 7.2368 11.7988 11.5719 10.7249 12.8445 12.1542 2.866 2.866 1.4631 1.4631 6.4519 0.9693 2.7626 1.8966 -0.7015 -0.6402 -3.2996 -0.7015 -1.5675 -0.7015 0.1645 -0.7015 -1.5675 0.1645 -1.5675 0.1645 0.1645 1.0306 0.1645 -1.5675 0.6645 -0.3355 1.1645 -0.8355 1.8966 0.6645 -0.3355 -2.4335 -1.7796 -2.1781 -1.2384 -2.1044 0.7015 -2.1044 0.7015 0.632 1.4291 -0.1455 0.7015 0.4745 -1.3554 -0.9569 1.7845 -1.4555 0.9745 -0.6455 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 9 12 13 20 20 21 22 23 25 16 20 16 21 12 13 14 15 14 15 21 22 23 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 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 1 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208BC0724F24C0083F0A0610A3848983D38649808A0B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000 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-enoic acid 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-butenoic acid 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-enoic acid 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-enoic acid 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-enoic acid 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-enoic acid 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)/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADPYFCLSKYEEET-DTQAZKPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.5 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 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 27 0 0 0 1 1 0 0 1 -1