5281952 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 1 1 1 2 2 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 3 4 5 6 11 12 9 10 11 20 28 29 12 13 15 30 31 16 14 17 32 18 33 34 35 36 19 37 18 38 39 22 40 23 24 25 26 27 25 41 26 42 27 43 46 44 45 47 48 49 50 51 52 1 2 2 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 16 11 37 19 40 22 2 1 22 19 41 25 46 21 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 5.9179 3.2152 5.0518 6.7839 5.4179 6.4179 3.2152 10.7988 2.269 3.5259 3.7988 2.269 1.403 1.403 2.858 4.7988 0.5369 0.5369 5.2988 9.7988 7.7988 6.2988 9.2988 9.2988 6.7988 8.2988 8.2988 11.2988 11.2988 4.0728 3.9084 1.403 1.403 3.3195 2.444 2.3966 5.1088 0 0 4.9888 6.6088 9.6088 9.6088 7.9888 7.9888 6.4888 10.7619 11.6088 11.8358 11.8358 11.6088 10.7619 0.866 6.0608 0.366 1.366 1.732 0 7.6702 5.1334 7.3655 8.6207 6.8655 6.3655 7.8655 5.8655 9.365 6.8655 7.3655 6.3655 5.9995 5.1334 5.1334 5.9995 5.9995 4.2674 5.1334 5.9995 4.2674 4.2674 5.9995 8.3287 9.1086 8.4855 5.2455 9.7791 9.8265 8.951 7.4024 7.6755 6.0555 5.4625 6.5364 6.5364 3.7305 6.5364 3.7305 4.5965 3.9574 3.7305 4.5774 5.6895 6.5364 6.3095 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 12 13 14 17 20 20 21 21 23 24 11 12 9 11 12 13 14 17 18 18 23 24 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380044000000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethyl-aniline;perchlorate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1<I>E</I>,3<I>E</I>)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-<I>N</I>,<I>N</I>-dimethylaniline;perchlorate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethyl-aniline;perchlorate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]phenyl]-dimethyl-amine;perchlorate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWTLKTVVDHEQMM-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.1067061 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23ClN2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+]1=C(SC2=CC=CC=C21)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.1067061 29 0 0 0 2 2 0 0 2 -1