7997655 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 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 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 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 25 8 13 21 21 12 22 23 8 14 7 8 9 11 26 27 10 28 15 16 21 29 30 17 18 14 19 20 17 31 18 32 33 34 24 35 25 36 37 38 39 40 41 42 25 43 44 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 10 28 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 4.6783 6.2619 7.7619 10.7619 4.6783 6.2619 6.7619 5.2619 6.7619 7.7619 6.2619 9.7619 3.732 3.732 8.2619 8.2619 9.2619 9.2619 2.866 2.866 6.7619 11.2619 11.2619 2 2 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 7.9519 9.5719 9.5719 2.866 2.866 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 1.4631 1.4631 -0.0613 2.5981 1.732 -1.732 -1.6708 -0.866 0 -0.866 -1.732 -1.732 0.866 -1.732 -0.366 -1.366 -0.866 -2.5981 -0.866 -2.5981 0.134 -1.866 1.732 -2.5981 -0.866 -0.366 -1.366 -0.3985 0.3985 -2.269 1.2646 0.4675 -0.3291 -3.135 -0.3291 -3.135 0.754 -2.486 -2.9081 -3.135 -2.2881 -1.176 -0.3291 -0.556 -0.056 -1.676 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 12 12 13 13 14 15 16 19 20 24 8 13 8 14 15 16 17 18 14 19 20 17 18 24 25 25 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0881DE0432C9B3081008AC0324F24C0083F0A0610A3848983D3864980820B2E09191842008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)phenyl]pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O2S/c1-22(2)16-10-7-14(8-11-16)13-15(9-12-19(23)24)20-21-17-5-3-4-6-18(17)25-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)/p-1/b15-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NVBKHCDSULKNKR-FYWRMAATSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.11672403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19N2O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)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 CN(C)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 2021.05.07 351.11672403 25 0 0 0 1 1 0 0 1 -1