6278271 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 16 8 8 8 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 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 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 20 21 22 22 23 24 24 25 25 26 26 27 29 29 29 12 19 7 8 28 29 28 13 19 7 10 11 30 31 15 16 17 18 22 20 32 21 33 13 24 25 20 21 28 17 34 18 35 36 37 23 38 39 23 40 41 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 22 9 40 23 41 19 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 4.6783 10.7619 15.7619 15.7619 4.6783 12.2619 11.2619 9.7619 7.7619 12.7619 12.7619 3.732 3.732 14.2619 9.2619 9.2619 8.2619 8.2619 5.2619 13.7619 13.7619 6.7619 6.2619 2.866 2.866 2 2 15.2619 16.7619 10.6793 11.3695 12.4519 12.4519 9.5719 9.5719 7.9519 7.9519 14.0719 14.0719 6.4519 6.5719 2.866 2.866 1.4631 1.4631 16.7619 17.3819 16.7619 1.6038 -0.067 -1.799 -0.067 -0.0057 -0.933 -0.933 -0.067 -0.067 -1.799 -0.067 1.299 0.299 -0.933 -0.933 0.799 -0.933 0.799 0.799 -1.799 -0.067 -0.067 0.799 1.799 -0.201 1.299 0.299 -0.933 -1.799 -1.1451 -1.5436 -2.336 0.4699 -1.47 1.336 -1.47 1.336 -2.336 0.4699 -0.6039 1.336 2.419 -0.821 1.609 -0.011 -2.419 -1.799 -1.179 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 8 9 9 10 11 12 12 13 14 14 15 16 24 25 26 12 19 13 19 10 11 15 16 17 18 20 21 13 24 25 20 21 17 18 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 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 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19NO3S/c1-27-24(26)19-11-6-18(7-12-19)16-28-20-13-8-17(9-14-20)10-15-23-25-21-4-2-3-5-22(21)29-23/h2-15H,16H2,1H3/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLKPUFZDTYRTCF-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10856464 29 0 0 0 1 1 0 0 1 -1