54070256 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 56 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 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 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 9 14 11 23 18 24 11 9 15 7 8 9 32 10 33 34 11 35 36 12 13 16 37 17 38 15 19 20 18 39 18 40 21 41 22 42 22 43 44 26 45 46 25 47 48 27 28 49 50 51 29 52 30 53 31 54 31 55 56 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 7 8 9 32 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 54 55 56 4.6783 6.7619 10.7619 5.2619 4.6783 6.2619 6.7619 6.7619 5.2619 7.7619 6.2619 8.2619 8.2619 3.732 3.732 9.2619 9.2619 9.7619 2.866 2.866 2 2 6.2619 11.2619 12.2619 6.7619 12.7619 12.7619 13.7619 13.7619 14.2619 5.9519 6.1793 6.8695 7.2368 7.2368 7.9519 7.9519 9.5719 9.5719 2.866 2.866 1.4631 1.4631 5.7869 5.7869 10.6793 11.3695 7.2988 7.0719 6.2249 12.4519 12.4519 14.0719 14.0719 14.8819 -0.0613 1.732 -1.732 0.866 -1.6708 -0.866 -1.732 0 -0.866 -1.732 0.866 -0.866 -2.5981 -0.366 -1.366 -0.866 -2.5981 -1.732 0.134 -1.866 -0.366 -1.366 2.5981 -2.5981 -2.5981 3.4641 -1.732 -3.4641 -1.732 -3.4641 -2.5981 -0.3291 -1.9441 -2.3426 -0.3985 0.3985 -0.3291 -3.135 -0.3291 -3.135 0.754 -2.486 -0.056 -1.676 2.9966 2.1996 -2.8101 -3.2087 3.1541 4.001 3.7741 -1.1951 -4.001 -1.1951 -4.001 -2.5981 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 10 10 12 13 14 14 15 16 17 19 20 21 25 25 27 28 29 30 9 14 9 15 7 12 13 16 17 15 19 20 18 18 21 22 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B863828E4C011E8E807BCC8F08E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)butyric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25NO3S/c1-2-29-25(28)17-21(26-27-23-10-6-7-11-24(23)31-26)16-19-12-14-22(15-13-19)30-18-20-8-4-3-5-9-20/h3-15,21H,2,16-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MFYAIFZLHVBUJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.15551483 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)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 2021.05.07 431.15551483 31 1 0 1 0 0 0 0 1 -1