20998227 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 50 51 52 53 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 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 7 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 30 19 20 6 8 9 25 19 21 31 9 12 8 14 17 32 33 11 11 13 16 34 13 35 36 15 37 22 24 18 38 23 39 19 31 21 26 27 23 40 41 42 43 44 30 45 46 28 47 29 48 29 49 50 51 52 53 1 1 1 1 1 1 2 1 3 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 16 10 38 18 19 31 3 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 50 51 52 53 4.6783 10.7619 9.7619 4.6783 7.2619 9.7619 12.2619 11.2619 9.2619 7.7619 8.2619 9.2619 8.2619 12.7619 13.7619 6.7619 12.7619 6.2619 5.2619 3.732 3.732 14.2619 13.7619 14.2619 9.2619 2.866 2.866 2 2 9.7619 6.7619 11.3695 10.6793 7.9519 9.5719 7.9519 12.4519 6.4519 12.4519 14.8819 14.0719 14.7988 14.5719 13.7249 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 0.433 1.299 1.299 -0.433 0.433 -0.433 1.299 1.299 2.1651 2.1651 0.433 0.433 1.299 1.299 1.799 0.799 1.299 0.433 3.0311 -2.1651 2.299 0.299 1.799 0.799 -3.0311 2.1651 1.9096 1.5111 -0.9699 1.836 1.836 2.702 -0.1039 -0.1039 1.299 -0.1039 2.7211 3.568 3.3411 -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 1 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 7 9 10 10 12 14 15 16 17 20 20 21 22 26 27 28 19 20 19 21 9 12 14 17 11 11 13 13 15 22 18 23 21 26 27 23 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 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 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0700E20000300000041004000060000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(m-tolylmethoxy)phenyl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(3-methylbenzyl)oxy-phenyl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H22N2O2S/c1-3-29-24-15-19(11-12-23(24)30-17-20-8-6-7-18(2)13-20)14-21(16-27)26-28-22-9-4-5-10-25(22)31-26/h4-15H,3,17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUAXIHWVENRFSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 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)OCC4=CC=CC(=C4)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)OCC4=CC=CC(=C4)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 2021.05.07 426.14019912 31 0 0 0 1 0 1 0 1 -1