50887724 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 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 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 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 23 23 23 24 24 25 25 8 12 7 21 11 23 9 12 22 7 10 14 11 9 17 18 13 26 15 13 22 16 27 16 28 29 19 30 20 31 20 32 33 24 34 35 36 37 38 25 39 40 41 1 1 1 1 1 1 1 2 3 2 1 1 1 1 2 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 10 6 26 13 12 22 1 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 4.6783 7.7619 6.7619 4.6783 7.2619 6.2619 6.7619 3.732 3.732 6.7619 6.2619 5.2619 6.2619 5.2619 5.2619 4.7619 2.866 2.866 2 2 8.2619 6.7619 6.2619 7.7619 8.2619 7.3819 4.9519 4.9519 4.1419 2.866 2.866 1.4631 1.4631 8.7368 8.7368 5.7249 5.9519 6.7988 7.1419 7.9519 8.8819 2.5368 -0.866 -2.5981 0.9273 3.4641 -0 -0.866 2.232 1.232 0.866 -1.732 1.732 1.732 -0 -1.732 -0.866 2.732 0.7321 2.232 1.232 -1.732 2.5981 -3.4641 -2.5981 -3.4641 0.866 0.5369 -2.269 -0.866 3.352 0.1121 2.542 0.9221 -2.1306 -1.3335 -3.1541 -4.001 -3.7741 -2.5981 -4.001 -3.4641 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 8 8 9 11 14 15 17 18 19 8 12 9 12 7 14 11 9 17 18 15 16 16 19 20 20 0 Compound Canonicalized 5 2011.01.31 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(2-allyloxy-3-methoxy-phenyl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-prop-2-enoxyphenyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-prop-2-enoxy-phenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(2-allyloxy-3-methoxy-phenyl)-2-(1,3-benzothiazol-2-yl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N2O2S/c1-3-11-24-19-14(7-6-9-17(19)23-2)12-15(13-21)20-22-16-8-4-5-10-18(16)25-20/h3-10,12H,1,11H2,2H3/b15-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YXDRGXKBNJYOLF-QINSGFPZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1OCC=C)C=C(C#N)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1OCC=C)/C=C(/C#N)\C2=NC3=CC=CC=C3S2 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 2021.05.07 348.09324893 25 0 0 0 1 1 0 0 1 -1