34308847 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 54 55 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 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 1 2 2 3 3 4 4 5 6 6 7 7 7 9 9 9 10 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 8 13 15 30 17 31 24 29 11 8 14 8 10 11 10 15 16 33 12 18 19 14 20 21 17 22 34 23 25 35 26 36 27 37 28 38 23 39 40 25 26 41 42 28 43 44 32 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 10 33 9 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 53 54 55 4.6783 7.7619 9.7619 4.7619 7.7619 4.6783 6.2619 5.2619 7.7619 6.7619 6.7619 6.2619 3.732 3.732 8.2619 8.2619 9.2619 6.7619 5.2619 2.866 2.866 9.2619 9.7619 5.2619 6.2619 4.7619 2 2 5.2619 8.2619 10.7619 4.7619 6.4519 7.9519 7.3819 4.9519 2.866 2.866 9.5719 10.3819 6.5719 4.1419 1.4631 1.4631 5.7368 5.7368 7.7249 8.5719 8.7988 10.7619 11.3819 10.7619 5.2988 4.4519 4.2249 -0.4943 -3.8971 -3.8971 3.0311 -0.433 -2.1038 -1.299 -1.299 -2.1651 -2.1651 -0.433 0.433 -0.799 -1.799 -3.0311 -1.299 -3.0311 1.299 0.433 -0.299 -2.299 -1.299 -2.1651 2.1651 2.1651 1.299 -0.799 -1.799 3.8971 -4.7631 -3.8971 4.7631 -2.702 -0.7621 1.299 -0.1039 0.321 -2.919 -0.7621 -2.1651 2.702 1.299 -0.489 -2.109 3.4986 4.2956 -5.0731 -5.3001 -4.4531 -4.5171 -3.8971 -3.2771 5.0731 5.3001 4.4531 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 9 9 12 12 13 13 14 15 16 17 18 19 20 21 22 24 24 27 8 13 8 14 15 16 18 19 14 20 21 17 22 23 25 26 27 28 23 25 26 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 648 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 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408AC03A472440083F8A0652A3848983D36ECD80D26BAE4B59B86392AE4C011EAE98798CCB0CE20000100000841004000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-p-phenetyl-prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23NO4S/c1-4-31-19-14-12-17(13-15-19)24(28)20(26-27-21-9-5-6-11-23(21)32-26)16-18-8-7-10-22(29-2)25(18)30-3/h5-16H,4H2,1-3H3/b20-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WRYNQFBHUANZOU-CAPFRKAQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.13477939 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C(=O)C(=CC2=C(C(=CC=C2)OC)OC)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C(=O)/C(=C\C2=C(C(=CC=C2)OC)OC)/C3=NC4=CC=CC=C4S3 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 2021.10.14 445.13477939 32 0 0 0 1 1 0 0 1 -1