7774609 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 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 2 -1 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 12 19 25 25 9 13 21 12 20 28 8 11 12 14 29 30 15 16 11 17 18 31 22 32 33 25 34 35 17 36 18 37 38 39 20 23 24 40 41 42 28 43 44 26 45 27 46 27 47 48 1 1 1 2 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 12 11 10 31 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 4.6783 6.2619 7.7619 10.7619 4.6783 13.2619 6.2619 6.7619 9.7619 7.7619 6.7619 5.2619 11.2619 6.2619 9.2619 9.2619 8.2619 8.2619 3.732 3.732 11.2619 12.2619 2.866 2.866 6.7619 2 2 12.7619 7.2368 7.2368 6.4519 10.6793 11.3695 5.7869 5.7869 9.5719 9.5719 7.9519 7.9519 11.7988 11.5719 10.7249 12.8445 12.1542 2.866 2.866 1.4631 1.4631 0.8047 3.4641 2.5981 -0.866 -0.8047 -3.4641 0 0.866 -0.866 -0.866 -0.866 0 -1.732 1.732 -1.732 -0 -1.732 0 0.5 -0.5 -0 -1.732 1 -1 2.5981 0.5 -0.5 -2.5981 0.4675 1.2646 -1.403 -1.9441 -2.3426 2.1306 1.3335 -2.269 0.5369 -2.269 0.5369 -0.31 0.5369 0.31 -1.52 -1.1215 1.62 -1.62 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 9 10 10 15 16 19 19 20 23 24 26 12 19 12 20 15 16 17 18 17 18 20 23 24 26 27 27 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C9B3081008BC0724F24C0083F0A0610A3848983D38649808A0B2E09191842008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O2S/c1-25(14-4-13-23)18-10-7-16(8-11-18)15-17(9-12-21(26)27)22-24-19-5-2-3-6-20(19)28-22/h2-3,5-8,10-11,15H,4,9,12,14H2,1H3,(H,26,27)/p-1/b17-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XDWWLULEWPBXCT-BMRADRMJSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.12762306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N3O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC#N)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(CCC#N)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 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.12762306 28 0 0 0 1 1 0 0 1 -1