54172093 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 51 52 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 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 21 21 21 23 23 24 25 25 26 26 27 27 28 28 29 6 12 22 52 22 6 7 11 9 10 17 8 12 18 13 14 19 22 30 15 16 21 31 32 20 15 33 16 34 35 36 25 26 23 37 38 39 40 24 41 42 43 44 24 45 46 27 47 28 48 29 49 29 50 51 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 9 5 19 22 30 3 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 51 52 4.6783 11.2619 11.2619 4.6783 9.2619 5.2619 3.732 6.2619 9.7619 8.2619 4.9889 3.732 6.7619 6.7619 7.7619 7.7619 9.7619 2.866 9.2619 2.866 4.3211 10.7619 2 2 10.7619 9.2619 11.2619 9.7619 10.7619 10.0719 5.5359 5.3715 6.4519 6.4519 8.0719 8.0719 2.866 9.7988 8.9519 8.7249 2.866 4.7826 3.907 3.8596 1.4631 1.4631 11.0719 8.6419 11.8819 9.4519 11.0719 11.8819 -0.7555 1.7813 0.0493 0.854 0.0493 0.0493 0.5493 0.0493 0.9153 0.0493 1.8045 -0.4507 -0.8168 0.9153 -0.8168 0.9153 -0.8168 1.0493 1.7813 -0.9507 2.5488 0.9153 0.5493 -0.4507 -0.8168 -1.6828 -1.6828 -2.5488 -2.5488 0.3784 1.5125 2.2924 -1.3537 1.4522 -1.3537 1.4522 1.6693 2.0913 2.3182 1.4713 -1.5707 2.9629 3.0103 2.1348 0.8593 -0.7607 -0.2798 -1.6828 -1.6828 -3.0858 -3.0858 1.7813 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 8 9 10 10 12 13 14 17 17 18 20 23 25 26 27 28 6 12 6 7 12 18 13 14 19 15 16 20 15 16 25 26 23 24 24 27 28 29 29 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83DB864980A20E2E091B1846008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(<I>N</I>-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]-phenyl-amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22N2O2S/c1-3-25-21-11-7-8-12-22(21)29-23(25)18-13-15-20(16-14-18)26(17(2)24(27)28)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NMBOWWQNCRGBFS-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.14802415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N2O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.14802415 29 1 0 1 0 0 0 0 1 -1