67571015 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 16 7 7 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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 5 6 4 5 7 15 21 22 6 8 9 10 16 24 25 13 26 12 27 14 28 12 17 18 29 14 30 31 19 20 23 32 19 33 20 34 35 36 37 38 39 40 41 42 43 44 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 5 27 12 29 11 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 4.6783 4.6783 10.7619 3.732 5.2619 3.732 4.9889 2.866 6.2619 2.866 7.7619 6.7619 2 2 9.7619 4.3211 8.2619 8.2619 9.2619 9.2619 11.2619 11.2619 4.6318 5.5359 5.3715 2.866 6.5719 2.866 6.4519 1.4631 1.4631 3.7144 7.9519 7.9519 9.5719 9.5719 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 5.2384 4.2177 -1.6637 -0.0543 -1.725 -0.359 -0.859 -1.359 0.8962 0.141 -0.859 -1.859 -1.725 -1.725 -0.359 -1.359 -1.725 1.6405 -2.5911 -0.859 -2.5911 -0.859 -2.5911 -0.859 2.5911 0.6042 1.3842 0.761 -0.3221 -2.479 -2.262 -0.049 -1.669 1.5127 -3.128 -0.3221 -3.128 -0.3221 -2.9011 -3.128 -2.2811 -1.169 -0.3221 -0.549 2.7189 3.0525 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 6 8 10 11 11 13 15 15 17 18 5 6 4 5 6 8 10 13 14 17 18 14 19 20 19 20 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dimethyl-4-[(<I>E</I>)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N2S/c1-4-15-22-18-7-5-6-8-19(18)23-20(22)14-11-16-9-12-17(13-10-16)21(2)3/h4-14H,1,15H2,2-3H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYPFRWCLRREKJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.14254485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.14254485 23 0 0 0 1 1 0 0 1 -1