7515718 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 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 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 19 19 19 20 20 21 22 22 23 23 25 25 26 18 20 24 48 24 6 7 8 18 21 10 11 16 27 28 17 29 30 13 14 15 13 31 14 32 15 18 19 33 34 35 36 37 38 39 40 41 24 42 43 21 22 23 25 44 26 45 26 46 47 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 18 19 15 35 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 47 48 4.6783 6.7619 5.2619 10.7619 4.6783 9.7619 11.2619 11.2619 7.7619 9.2619 9.2619 6.2619 8.2619 8.2619 6.7619 12.2619 12.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 6.2619 2 2 10.6793 11.3695 11.3695 10.6793 9.5719 9.5719 7.9519 7.9519 6.4519 12.2619 12.8819 12.2619 12.2619 12.8819 12.2619 7.2368 7.2368 2.866 2.866 1.4631 1.4631 6.4519 0.1033 1.8966 1.0306 -1.5675 -1.5062 -1.5675 -2.4335 -0.7015 -1.5675 -0.7015 -2.4335 -0.7015 -0.7015 -2.4335 -1.5675 -2.4335 -0.7015 -0.7015 0.1645 -0.2015 -1.2015 0.2985 -1.7015 1.0306 -0.2015 -1.2015 -2.6456 -3.0441 -0.0909 -0.4894 -0.1645 -2.9705 -0.1645 -2.9705 -2.1044 -3.0535 -2.4335 -1.8135 -1.3215 -0.7015 -0.0815 -0.234 0.5631 0.9185 -2.3215 0.1085 -1.5115 2.4335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 9 9 10 11 20 20 21 22 23 25 18 20 18 21 10 11 13 14 13 14 21 22 23 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O2S/c1-3-23(4-2)17-11-9-15(10-12-17)13-16(14-20(24)25)21-22-18-7-5-6-8-19(18)26-21/h5-13H,3-4,14H2,1-2H3,(H,24,25)/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGBUNKYJBUMARR-DTQAZKPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)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 CCN(CC)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 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.14019912 26 0 0 0 1 1 0 0 1 -1