7939346 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 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 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 -1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 26 26 27 17 21 25 25 6 7 8 17 22 13 14 19 28 29 20 30 31 11 12 17 12 15 16 18 32 33 34 15 35 16 36 37 38 25 39 40 41 42 43 44 45 46 22 23 24 26 47 27 48 27 49 50 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 9 11 17 12 10 34 1 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 4.6783 6.2619 7.7619 10.7619 4.6783 9.7619 11.2619 11.2619 6.2619 7.7619 6.7619 6.7619 9.2619 9.2619 8.2619 8.2619 5.2619 6.2619 12.2619 12.2619 3.732 3.732 2.866 2.866 6.7619 2 2 10.6793 11.3695 11.3695 10.6793 7.2368 7.2368 6.4519 9.5719 9.5719 7.9519 7.9519 5.7869 5.7869 12.2619 12.8819 12.2619 12.2619 12.8819 12.2619 2.866 2.866 1.4631 1.4631 -0.0613 2.5981 1.732 -1.732 -1.6708 -1.732 -2.5981 -0.866 -0.866 -1.732 0 -1.732 -0.866 -2.5981 -0.866 -2.5981 -0.866 0.866 -2.5981 -0.866 -0.366 -1.366 0.134 -1.866 1.732 -0.366 -1.366 -2.8101 -3.2087 -0.2554 -0.654 -0.3985 0.3985 -2.269 -0.3291 -3.135 -0.3291 -3.135 1.2646 0.4675 -3.2181 -2.5981 -1.9781 -1.486 -0.866 -0.246 0.754 -2.486 -0.056 -1.676 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 10 10 13 14 21 21 22 23 24 26 17 21 17 22 13 14 15 16 15 16 22 23 24 26 27 27 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C9B3081008AC0324F24C0083F0A0610A3848983D3864980820B2E09191842008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4-pentenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/p-1/b17-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHFVXMGYPPLGIL-BMRADRMJSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.14802415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N2O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)C=C(CCC(=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(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.14802415 27 0 0 0 1 1 0 0 1 -1