23659941 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 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 20 21 21 22 22 23 6 7 21 44 5 6 13 8 9 20 7 12 11 17 14 15 21 24 25 16 18 19 16 26 22 27 28 29 30 18 31 19 32 33 23 34 35 36 37 38 39 40 41 23 42 43 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 6 26 16 33 10 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 12.7619 4.6783 10.7619 3.732 5.2619 3.732 9.7619 11.2619 7.7619 6.2619 2.866 4.9889 9.2619 9.2619 6.7619 2.866 8.2619 8.2619 11.2619 12.2619 2 2 10.6793 11.3695 6.5719 2.866 5.5783 5.1815 4.3996 9.5719 9.5719 6.4519 2.866 7.9519 7.9519 11.7988 11.5719 10.7249 12.8445 12.1542 1.4631 1.4631 13.3819 -0.3833 -2.1767 1.2261 -0.4446 0.9214 0.4214 -0.0786 -0.4446 -1.3106 -0.4446 0.4214 1.4214 2.1767 -1.3106 0.4214 -0.4446 -0.5786 -1.3106 0.4214 0.4214 -1.3106 0.9214 -0.0786 -1.5227 -1.9212 0.9583 2.0414 1.984 2.766 2.3693 -1.8476 0.9583 -0.9815 -1.1986 -1.8476 0.9583 0.1114 0.9583 0.7314 -1.0986 -0.7001 1.2314 -0.3886 -2.1767 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 7 8 8 10 10 12 14 15 17 22 6 7 5 6 7 12 17 14 15 18 19 22 18 19 23 23 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000800000C08E1DE0632C1B30C1208A4032462440083F0A0610A3848D83C3864980A30A2E09191842008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[<I>N</I>-methyl-4-[(<I>E</I>)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[methyl-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21N2OS/c1-20(13-14-22)16-10-7-15(8-11-16)9-12-19-21(2)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 2021.10.14 KIKLDBSWUGIEJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13745947 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21N2OS+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13745947 23 0 0 0 1 1 0 0 1 -1