6187294 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 16 8 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 6 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 9 10 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 23 24 25 25 26 26 27 27 28 30 30 30 31 31 31 18 21 8 9 11 30 29 31 29 19 21 8 15 16 32 33 11 13 12 14 17 12 34 14 35 36 22 37 23 38 24 39 19 25 26 22 23 29 24 40 41 42 27 43 28 44 28 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 17 10 39 24 42 21 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 50 51 52 4.6783 10.7619 9.7619 15.7619 15.7619 4.6783 12.2619 11.2619 9.7619 7.7619 9.2619 8.2619 9.2619 8.2619 12.7619 12.7619 6.7619 3.732 3.732 14.2619 5.2619 13.7619 13.7619 6.2619 2.866 2.866 2 2 15.2619 9.2619 16.7619 10.6793 11.3695 7.9519 9.5719 7.9519 12.4519 12.4519 6.4519 14.0719 14.0719 6.5719 2.866 2.866 1.4631 1.4631 9.7988 8.9519 8.7249 16.7619 17.3819 16.7619 1.2377 -0.433 1.299 -2.1651 -0.433 -0.3717 -1.299 -1.299 -0.433 -0.433 0.433 0.433 -1.299 -1.299 -0.433 -2.1651 -0.433 0.933 -0.067 -1.299 0.433 -0.433 -2.1651 0.433 1.433 -0.567 0.933 -0.067 -1.299 2.1651 -2.1651 -1.5111 -1.9096 0.9699 -1.836 -1.836 0.1039 -2.702 -0.9699 0.1039 -2.702 0.9699 2.053 -1.187 1.243 -0.377 2.4751 2.702 1.8551 -2.7851 -2.1651 -1.5451 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 9 10 10 11 13 15 16 18 18 19 20 20 25 26 27 18 21 19 21 15 16 11 13 12 14 12 14 22 23 19 25 26 22 23 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86392AE4C011EAE98798C8308E6000010000004100C000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]methyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]methyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]methyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6-23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FSWWEENEGBWRCL-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.11912932 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H21NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.11912932 31 0 0 0 1 1 0 0 1 -1