54582345 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 56 57 58 59 60 16 9 9 9 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 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 9 1 1 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 25 26 26 27 28 28 29 29 30 31 32 32 32 33 33 33 34 14 15 34 34 34 22 54 22 35 35 11 12 14 26 32 33 13 36 37 15 17 16 38 39 19 18 22 40 41 20 42 21 43 23 44 21 45 46 24 47 27 48 27 28 29 30 31 49 30 50 31 51 52 53 55 56 57 58 59 60 35 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 19 14 44 23 47 24 2 1 24 23 48 27 49 25 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.2152 4.6188 4.9849 5.9849 2.8115 1.5223 7.2169 6.3509 3.2152 10.7988 3.5259 2.269 2.858 3.7988 2.269 3.1687 1.403 1.403 4.7988 0.5369 0.5369 2.5008 5.2988 6.2988 7.7988 9.7988 6.7988 8.2988 8.2988 9.2988 9.2988 11.2988 11.2988 5.4849 6.3509 4.0728 3.9084 2.3111 2.4755 3.7156 3.5512 1.403 1.403 5.1088 0 0 4.9888 6.6088 6.4888 7.9888 7.9888 9.6088 9.6088 2.3974 10.7619 11.6088 11.8358 11.8358 11.6088 10.7619 2.3303 11.1061 12.4721 10.7401 8.2799 7.1232 11.6061 13.1061 3.9397 1.403 4.8903 3.635 5.6346 3.135 2.635 6.5851 4.135 2.135 3.135 3.635 2.635 7.3294 2.269 2.269 1.403 1.403 1.403 2.269 0.5369 2.269 0.5369 0.5369 2.269 11.6061 12.1061 4.5982 5.3782 5.9266 5.1467 6.2931 7.073 4.755 1.515 3.672 3.945 2.325 1.732 2.8059 0.866 2.8059 0 2.8059 0 8.7414 0.2269 0 0.8469 1.959 2.8059 2.579 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 12 15 17 18 20 25 25 26 26 28 29 14 15 12 14 15 17 18 20 21 21 28 29 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398040000000000000000000000000016000000030600000000000005801F400001F04000800000C08C1DE1432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1<I>E</I>,3<I>E</I>)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-tris(fluoranyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butyric acid;2,2,2-trifluoroacetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BQJJJNLYSUPSJA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.14871294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25F3N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.14871294 35 0 0 0 2 2 0 0 2 -1