22943006 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 16 8 8 7 7 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 16 16 17 17 18 19 20 21 21 22 22 23 23 24 17 19 15 15 6 7 9 18 19 8 15 25 10 11 26 27 28 29 30 31 13 32 14 33 13 14 16 34 35 20 36 18 21 22 20 37 23 38 24 39 24 40 41 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 6 4 8 15 25 3 1 16 12 36 20 37 19 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 4.6783 12.7619 12.7619 10.7619 4.6783 11.2619 9.7619 10.7619 11.2619 9.2619 9.2619 7.7619 8.2619 8.2619 12.2619 6.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 2 2 10.6419 10.2249 10.4519 11.2988 11.7988 11.5719 10.7249 9.5719 9.5719 7.9519 7.9519 6.4519 6.5719 2.866 2.866 1.4631 1.4631 1.6038 -1.799 -0.067 -0.067 -0.0057 -0.933 -0.067 -1.799 0.799 -0.933 0.799 -0.067 -0.933 0.799 -0.933 -0.067 1.299 0.299 0.799 0.799 1.799 -0.201 1.299 0.299 -0.933 -1.489 -2.336 -2.109 0.489 1.336 1.109 -1.47 1.336 -1.47 1.336 -0.6039 1.336 2.419 -0.821 1.609 -0.011 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 7 10 11 12 12 17 17 18 21 22 23 17 19 18 19 8 10 11 13 14 13 14 18 21 22 23 24 24 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C28C1DE0432C9B3081008AC0324F24C0083F0A0610A3848983DB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-anilino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-<I>N</I>-methylanilino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-methyl-amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-anilino]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2S/c1-13(19(22)23)21(2)15-10-7-14(8-11-15)9-12-18-20-16-5-3-4-6-17(16)24-18/h3-13H,1-2H3,(H,22,23)/p-1/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MQQYQLUEVONKLA-FMIVXFBMSA-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 2021.05.07 337.10107396 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N2O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)[O-])N(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)[O-])N(C)C1=CC=C(C=C1)/C=C/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 2021.05.07 337.10107396 24 1 0 1 1 1 0 0 1 -1