7966806 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 46 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 25 25 25 18 19 7 10 13 25 18 20 26 7 8 9 27 28 29 30 31 32 33 34 35 12 13 12 14 16 36 15 15 37 38 17 39 18 26 20 21 22 23 40 24 41 24 42 43 44 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 16 11 39 17 26 18 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 46 4.6783 9.7619 10.7619 4.6783 7.2619 9.7619 9.2619 9.2619 10.7619 9.2619 7.7619 8.2619 9.7619 8.2619 9.2619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 11.2619 6.7619 10.0719 8.7869 8.7869 8.7249 8.9519 9.7988 10.7619 11.3819 10.7619 7.9519 7.9519 9.5719 6.4519 2.866 2.866 1.4631 1.4631 11.7988 11.5719 10.7249 2.5368 -0.866 0.866 0.9273 3.4641 -2.5981 -1.732 -3.4641 -2.5981 -0 0.866 -0 0.866 1.732 1.732 0.866 1.732 1.732 2.232 1.232 2.732 0.7321 2.232 1.232 1.732 2.5981 -2.0611 -1.3335 -2.1306 -3.1541 -4.001 -3.7741 -3.2181 -2.5981 -1.9781 -0.5369 2.269 2.269 0.3291 3.352 0.1121 2.542 0.9221 1.422 2.269 2.042 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 11 11 13 14 19 19 20 21 22 23 18 19 18 20 12 13 12 14 15 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 541 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000D0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-isobutoxy-4-methoxy-phenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(1,3-benzothiazol-2-yl)-3-(3-isobutoxy-4-methoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O2S/c1-14(2)13-25-19-11-15(8-9-18(19)24-3)10-16(12-22)21-23-17-6-4-5-7-20(17)26-21/h4-11,14H,13H2,1-3H3/b16-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJBDHFHHKFLOGV-MHWRWJLKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.12454906 26 0 0 0 1 1 0 0 1 -1