53646324 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 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 1 1 3 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 7 8 10 38 5 6 7 17 22 23 8 9 10 24 25 11 12 13 26 27 28 14 29 16 30 16 31 15 32 18 19 33 20 21 20 34 21 35 36 37 39 40 41 42 43 44 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 7 29 14 15 32 3 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 6.2781 4.6783 10.7619 3.732 4.9889 5.2619 3.732 2.866 5.9674 6.2619 2.866 2 6.7619 7.7619 2 9.7619 8.2619 8.2619 9.2619 9.2619 11.2619 11.2619 4.9684 4.3751 2.866 5.988 6.5812 6.5719 2.866 1.4631 6.4519 1.4631 7.9519 7.9519 9.5719 9.5719 6.8848 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 -1.4586 2.2581 0.1508 -1.5199 -0.1539 1.1014 -0.6539 -1.1539 0.3461 1.3076 -0.6539 -1.6539 -0.1539 -1.5199 -1.5199 -1.1539 -1.5199 -2.3859 -0.6539 -2.3859 -0.6539 -2.3859 -0.6539 1.721 1.1887 0.9661 0.6879 1.2202 -0.117 -2.2739 0.1561 -2.0569 -1.4639 -2.9229 -0.117 -2.9229 -0.117 2.3859 -2.696 -2.9229 -2.076 -0.9639 -0.117 -0.3439 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 1 1 3 3 5 5 8 9 11 12 13 15 15 17 17 18 19 7 8 5 7 8 9 12 13 14 16 16 18 19 20 21 20 21 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000800000C08E1DE0632C1B30C1208A4032462440083F0A0610A3848D83C3864980A30A2E09191842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N2OS/c1-20(2)16-10-7-15(8-11-16)9-12-19-21(13-14-22)17-5-3-4-6-18(17)23-19/h3-12,22H,13-14H2,1-2H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AJOXPMNGZVSXMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.13745947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N2OS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.4 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)CCO SMILES Isomeric 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)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.13745947 23 0 0 0 1 0 1 0 1 -1