7966802 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 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 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 12 13 14 15 16 16 17 18 18 19 19 20 20 21 23 23 23 24 24 24 8 10 13 24 15 23 9 10 22 25 11 12 16 9 18 19 14 13 26 14 27 15 22 17 17 28 29 20 30 21 31 21 32 33 25 34 35 36 37 38 1 1 1 1 1 1 1 2 3 3 2 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 7 27 14 22 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 4.6783 9.7619 10.7619 4.6783 7.2619 13.2619 7.7619 3.732 3.732 5.2619 8.2619 6.7619 9.2619 6.2619 9.7619 8.2619 9.2619 2.866 2.866 2 2 6.7619 11.2619 9.2619 12.2619 7.9519 6.4519 7.9519 9.5719 2.866 2.866 1.4631 1.4631 11.3695 10.6793 8.7249 8.9519 9.7988 1.6708 -1.732 -0 0.0613 2.5981 0.866 -0 1.366 0.366 0.866 -0.866 0 -0.866 0.866 -0 0.866 0.866 1.866 -0.134 1.366 0.366 1.732 0.866 -2.5981 0.866 -1.403 -0.5369 1.403 1.403 2.486 -0.754 1.676 0.056 1.4766 1.0781 -2.2881 -3.135 -2.9081 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 8 9 11 13 15 16 18 19 20 8 10 9 10 11 16 9 18 19 13 15 17 17 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 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 5 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 (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-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-(cyanomethoxy)-3-methoxyphenyl]-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-(cyanomethoxy)-3-methoxyphenyl]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-(cyanomethoxy)-3-methoxyphenyl]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-(cyanomethoxy)-3-methoxy-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-[4-(cyanomethoxy)-3-methoxy-phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13N3O2S/c1-23-17-11-13(6-7-16(17)24-9-8-20)10-14(12-21)19-22-15-4-2-3-5-18(15)25-19/h2-7,10-11H,9H2,1H3/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZXVDLKTXYPYCD-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.07284784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=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 COC1=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 2021.05.07 347.07284784 25 0 0 0 1 1 0 0 1 -1