7911711 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 47 48 49 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 6 1 1 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 12 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 18 19 7 10 11 21 18 20 27 7 8 9 28 29 30 31 32 33 34 35 36 11 13 14 14 15 16 15 37 38 39 17 40 18 27 20 22 23 24 41 42 25 43 26 44 47 48 49 26 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 16 12 40 17 27 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 47 48 49 4.6783 10.7619 9.7619 4.6783 7.2619 12.2619 11.2619 12.7619 12.7619 9.7619 9.2619 7.7619 9.2619 8.2619 8.2619 6.7619 6.2619 5.2619 3.732 3.732 9.2619 2.866 2.866 9.7619 2 2 6.7619 12.8819 11.3695 10.6793 13.2988 13.0719 12.2249 12.2249 13.0719 13.2988 9.5719 7.9519 7.9519 6.4519 8.7869 8.7869 2.866 2.866 1.4631 1.4631 9.2249 10.0719 10.2988 2.1038 0.433 -1.299 0.4943 3.0311 1.299 1.299 2.1651 0.433 0.433 -0.433 0.433 1.299 -0.433 1.299 0.433 1.299 1.299 1.799 0.799 -2.1651 2.299 0.299 -3.0311 1.799 0.799 2.1651 1.299 1.9096 1.5111 1.8551 2.702 2.4751 0.123 -0.1039 0.743 1.836 -0.9699 1.836 -0.1039 -1.7665 -2.5636 2.919 -0.321 2.109 0.489 -3.3411 -3.568 -2.7211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 11 12 12 13 19 19 20 22 23 25 18 19 18 20 11 13 14 14 15 15 20 22 23 25 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 556 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 7 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-ethoxy-4-isobutoxy-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-[3-ethoxy-4-(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-[3-ethoxy-4-(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-[3-ethoxy-4-(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-[3-ethoxy-4-(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-ethoxy-4-isobutoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O2S/c1-4-25-20-12-16(9-10-19(20)26-14-15(2)3)11-17(13-23)22-24-18-7-5-6-8-21(18)27-22/h5-12,15H,4,14H2,1-3H3/b17-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQGGWLAQACFUML-GZTJUZNOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.5 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(C)C 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(C)C 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 2021.05.07 378.14019912 27 0 0 0 1 1 0 0 1 -1