45157897 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 24 11 14 8 20 10 24 12 14 25 26 9 13 15 9 10 27 17 12 18 19 16 28 16 17 29 25 30 21 31 22 32 23 33 34 22 35 36 37 38 39 26 40 41 1 1 1 1 1 1 1 2 3 3 2 1 1 1 2 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 7 28 16 14 25 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 3.7619 4.7619 4.6783 7.2619 4.2619 6.2619 4.7619 5.2619 5.2619 3.732 3.732 6.7619 5.2619 6.7619 6.2619 6.2619 2.866 2.866 3.2619 2 2 2.2619 5.2619 6.7619 4.7619 4.9519 7.3819 7.3819 6.5719 2.866 2.866 3.1542 3.8445 1.4631 1.4631 2.2619 1.6419 2.2619 5.7368 5.7368 3.4028 0 -1.732 1.7933 4.3301 -4.3301 0.866 -0 0.866 -0.866 3.0981 2.0981 1.732 2.5981 -0 2.5981 -0.866 3.5981 1.5981 -0.866 3.0981 2.0981 -0.866 -2.5981 3.4641 -3.4641 1.403 1.732 -0 -1.403 4.2181 0.9781 -1.4766 -1.0781 3.4081 1.7881 -0.246 -0.866 -1.486 -2.9966 -2.1996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 8 10 11 11 12 15 18 19 21 11 14 12 14 9 15 9 10 17 12 18 19 17 21 22 22 0 Compound Canonicalized 5 2010.04.19 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy-phenyl]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-[4-(cyanomethoxy)-3-ethoxyphenyl]-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-[4-(cyanomethoxy)-3-ethoxyphenyl]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-[4-(cyanomethoxy)-3-ethoxyphenyl]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-[4-(cyanomethoxy)-3-ethoxy-phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy-phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15N3O2S/c1-2-24-18-12-14(7-8-17(18)25-10-9-21)11-15(13-22)20-23-16-5-3-4-6-19(16)26-20/h3-8,11-12H,2,10H2,1H3/b15-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFWCORCKMFBCHO-PTNGSMBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.08849790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.08849790 26 0 0 0 1 1 0 0 1 -1