21792527 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 16 8 8 7 7 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 21 22 23 23 23 24 24 24 7 8 20 43 20 6 7 9 17 23 24 8 10 11 12 20 25 26 15 27 14 28 16 29 14 18 19 30 16 31 32 21 22 21 33 22 34 35 36 37 38 39 40 41 42 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 11 7 28 14 30 13 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 4.6783 4.6318 3.3426 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 8.2619 8.2619 4.3211 9.2619 9.2619 11.2619 11.2619 5.5359 5.3715 2.866 6.5719 2.866 6.4519 1.4631 1.4631 7.9519 7.9519 9.5719 9.5719 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 4.2177 -1.8945 2.3603 1.2036 -0.285 -1.9558 -0.5897 -1.0898 -1.5898 0.6655 -0.0897 -1.0898 -2.0898 -1.9558 -1.9558 -0.5897 -1.5898 -1.9558 -1.0898 -2.8218 1.4098 -1.0898 -2.8218 -2.8218 -1.0898 0.3735 1.1534 0.5303 -0.5528 -2.7098 -2.4927 -0.2797 -1.8998 -0.5528 -3.3587 -0.5528 -3.3587 -3.1318 -3.3587 -2.5118 -1.3998 -0.5528 -0.7797 2.8218 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 8 10 12 13 13 15 17 17 18 19 7 8 6 7 8 10 12 15 16 18 19 16 21 22 21 22 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(<I>E</I>)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2S/c1-20(2)15-10-7-14(8-11-15)9-12-18-21(13-19(22)23)16-5-3-4-6-17(16)24-18/h3-12H,13H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VMOCBACSQNYYMH-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.11672403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N2O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 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(=O)O 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(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.11672403 24 0 0 0 1 1 0 0 1 -1