22950201 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 16 8 8 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 2 -1 4 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 23 24 24 24 25 25 25 8 9 19 19 6 7 8 18 24 25 9 11 10 26 27 12 13 19 28 29 14 30 16 31 15 32 15 33 35 17 34 20 21 22 23 22 36 23 37 38 39 40 41 42 43 44 45 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 12 8 31 16 34 17 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 4.6783 3.9639 5.6103 4.6783 10.7619 3.732 4.9889 5.2619 3.732 4.3211 2.866 6.2619 2.866 2 2 6.7619 7.7619 9.7619 4.6318 8.2619 8.2619 9.2619 9.2619 11.2619 11.2619 5.5359 5.3715 3.7742 3.9385 2.866 6.5719 2.866 1.4631 6.4519 1.4631 7.9519 7.9519 9.5719 9.5719 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 -2.0359 2.9632 2.4251 -0.4264 -2.0972 -0.7312 0.5241 -1.2312 -1.7312 1.2684 -0.2312 -1.2312 -2.2312 -0.7312 -1.7312 -2.0972 -2.0972 -2.0972 2.2189 -1.2312 -2.9632 -1.2312 -2.9632 -2.9632 -1.2312 0.2321 1.012 1.5604 0.7805 0.3888 -0.6942 -2.8512 -0.4212 -2.6341 -2.0412 -0.6942 -3.5002 -0.6942 -3.5002 -3.2732 -3.5002 -2.6532 -1.5412 -0.6942 -0.9212 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 9 11 13 14 17 17 18 18 20 21 8 9 6 8 9 11 13 14 15 15 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C9B30C1008AC0324F24C0083F0A0610A3848D83D3864980820AAE09191842008628000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(<I>E</I>)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O2S/c1-21(2)16-10-7-15(8-11-16)9-12-19-22(14-13-20(23)24)17-5-3-4-6-18(17)25-19/h3-12H,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 STJHOJMPJPYXNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.12454906 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.12454906 25 0 0 0 1 1 0 0 1 -1