53986282 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 53 54 55 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 21 22 23 23 24 25 25 26 26 27 27 27 29 29 30 13 16 20 54 20 28 55 28 8 9 10 11 13 15 14 20 31 12 32 33 17 18 16 25 28 34 35 23 36 37 38 27 39 40 26 21 41 22 42 21 22 24 43 44 24 45 46 29 47 30 48 49 50 51 30 52 53 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 8 6 14 20 31 3 1 23 13 45 24 19 46 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 53 54 55 4.6783 12.7619 12.7619 13.7619 12.2619 10.7619 4.6783 11.2619 11.2619 9.7619 3.732 12.2619 5.2619 10.7619 4.9889 3.732 9.2619 9.2619 7.7619 12.2619 8.2619 8.2619 6.2619 6.7619 2.866 2.866 5.9674 12.7619 2 2 11.5719 11.3695 10.6793 12.1542 12.8445 10.2249 10.4519 11.2988 4.9684 4.3751 9.5719 9.5719 7.9519 7.9519 6.5719 6.4519 2.866 2.866 6.0953 6.5741 5.8396 1.4631 1.4631 13.3819 14.0719 -0.4864 -2.2798 -0.5477 1.1843 2.0504 -0.5477 1.123 -1.4138 0.3183 -0.5477 0.8183 0.3183 0.3183 -2.2798 2.0736 -0.1817 -1.4138 0.3183 -0.5477 -1.4138 -1.4138 0.3183 0.3183 -0.5477 1.3183 -0.6817 2.2798 1.1843 0.8183 -0.1817 -0.8768 0.9289 0.5304 -0.2923 0.1062 -1.9698 -2.8167 -2.5898 2.6932 2.1609 -1.9507 0.8552 -1.9507 0.8552 0.8552 -1.0847 1.9383 -1.3017 1.6731 2.4076 2.8864 1.1283 -0.4917 -2.2798 1.7213 8 8 8 8 3 8 8 8 8 8 8 8 8 8 1 8 8 8 1 1 7 7 8 10 10 11 11 16 17 18 19 19 23 25 26 29 13 16 11 13 14 17 18 16 25 26 21 22 21 22 24 29 30 30 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83DB864980A20AAE091B1846008628000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[<I>N</I>-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O4S/c1-3-24-19-6-4-5-7-20(19)30-21(24)13-10-17-8-11-18(12-9-17)25(15-14-22(26)27)16(2)23(28)29/h4-13,16H,3,14-15H2,1-2H3,(H-,26,27,28,29)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOJZYZQFIVRZSX-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.15350346 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N2O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)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)C=CC3=CC=C(C=C3)N(CCC(=O)O)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.15350346 30 1 0 1 1 0 1 0 1 -1