59094908 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 16 11 11 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 2 1 3 1 4 -1 6 -1 8 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 27 27 28 29 29 31 31 11 13 4 6 30 30 32 32 10 11 12 14 15 29 13 16 17 20 33 34 19 24 30 35 22 23 27 36 21 37 21 25 26 28 38 39 40 41 42 25 43 26 44 45 46 47 48 49 28 50 51 31 52 32 53 1 1 7 7 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 14 9 24 30 35 3 1 17 11 37 21 18 42 3 1 29 9 52 31 32 53 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 49 50 51 52 53 4.6783 10.7619 13.794 11.2619 9.7619 13.9676 13.3752 4.6783 10.7619 3.732 5.2619 4.9889 3.732 11.2619 9.7619 2.866 6.2619 7.7619 2.866 5.9674 6.7619 9.2619 9.2619 12.0279 8.2619 8.2619 2 2 11.2619 10.7619 12.2619 13.2016 4.9684 4.3751 11.7368 2.866 6.5719 2.866 6.0953 6.5741 5.8396 6.4519 9.5719 9.5719 12.4265 12.5029 11.6294 7.9519 7.9519 1.4631 1.4631 10.9519 12.5719 -0.595 2.8078 -2.8078 1.9418 1.0758 -1.823 -0.1954 1.0145 -0.6562 0.7098 0.2098 1.965 -0.2902 0.2098 -0.6562 1.2098 0.2098 -0.6562 -0.7902 2.1712 -0.6562 0.2098 -1.5223 0.8526 0.2098 -1.5223 0.7098 -0.2902 -1.5223 1.0758 -1.5223 -1.1803 2.5847 2.0524 -0.1888 1.8298 0.7467 -1.4102 1.5646 2.2991 2.7779 -1.1932 0.7467 -2.0592 0.3776 1.2511 1.3275 0.7467 -2.0592 1.0198 -0.6002 -2.0592 -2.0592 8 8 8 8 8 8 8 3 8 8 8 1 8 8 8 8 8 8 1 1 8 8 10 10 13 14 15 15 16 17 18 18 19 22 23 27 11 13 10 11 13 16 19 24 22 23 27 21 25 26 28 25 26 28 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 670 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B383040000000000000000000000000016000000030600000000000005801F400001E04000000000C28C1DE0432C9B30C1008AC0324F64C0083F0A0610A3848D83DB864D80A24A2E091B1842008608000F8C8C71080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[<I>N</I>-[(<I>Z</I>)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-[(Z)-3-oxidanidyl-3-oxidanylidene-prop-1-enyl]amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O4S.2Na/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;;/h4-16H,3H2,1-2H3,(H-,26,27,28,29);;/q;2*+1/p-1/b15-14-;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEUPKXDLRSOEPE-GEKVWEGFSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.10174189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N2Na2O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.5 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(C=CC(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+] 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(/C=C\C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.10174189 32 1 0 1 2 1 1 0 3 -1