59975252 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 16 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 7 11 5 18 19 7 12 8 9 10 13 14 7 8 15 22 13 23 14 24 12 16 17 25 26 27 28 29 20 30 21 31 32 33 34 35 36 37 21 38 39 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 15 8 4 22 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 4.6783 10.7619 4.6783 7.7619 9.7619 6.2619 5.2619 6.7619 8.2619 8.2619 3.732 3.732 9.2619 9.2619 6.7619 2.866 2.866 11.2619 11.2619 2 2 6.4519 7.9519 7.9519 9.5719 9.5719 7.2988 7.0719 6.2249 2.866 2.866 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 1.4631 1.4631 1.1708 -0.5 -0.4387 -0.5 -0.5 0.366 0.366 -0.5 0.366 -1.366 0.866 -0.134 0.366 -1.366 1.232 1.366 -0.634 -1.366 0.366 0.866 -0.134 -1.0369 0.903 -1.903 0.903 -1.903 0.9221 1.769 1.542 1.986 -1.254 -1.676 -1.903 -1.056 0.056 0.903 0.676 1.176 -0.444 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 5 6 9 10 11 11 12 16 17 20 7 11 7 12 9 10 13 14 8 13 14 12 16 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08815E0432C1B3081008A4032462440083F0A0610A3848983C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N2S/c1-13(12-14-8-10-15(11-9-14)20(2)3)18-19-16-6-4-5-7-17(16)21-18/h4-12H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIYQYKLVKXHKRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.11906976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1=CC=C(C=C1)N(C)C)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1=CC=C(C=C1)N(C)C)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.11906976 21 0 0 0 1 0 1 0 1 -1