5961523 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 16 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 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 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 17 17 17 19 19 19 20 20 21 22 22 23 23 25 25 26 18 20 24 49 24 18 21 6 7 8 9 10 11 27 28 29 30 31 32 33 34 35 13 36 14 37 13 14 16 38 39 16 17 18 40 19 41 42 24 43 44 21 22 23 25 45 26 46 26 47 48 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 15 17 18 16 12 40 1 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 4.6783 6.2619 7.7619 4.6783 10.7619 9.7619 11.7619 10.7619 10.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.2619 6.7619 6.7619 5.2619 6.2619 3.732 3.732 2.866 2.866 6.7619 2 2 11.7619 12.3819 11.7619 10.1419 10.7619 11.3819 11.3819 10.7619 10.1419 9.5719 9.5719 7.9519 7.9519 6.4519 7.2368 7.2368 5.7869 5.7869 2.866 2.866 1.4631 1.4631 6.5719 -0.2628 2.3966 1.5306 -1.8722 -1.9335 -1.9335 -1.9335 -2.9335 -0.9335 -1.0675 -2.7996 -1.9335 -1.0675 -2.7996 -1.0675 -1.9335 -0.2015 -1.0675 0.6645 -0.5675 -1.5675 -0.0675 -2.0675 1.5306 -0.5675 -1.5675 -2.5535 -1.9335 -1.3135 -2.9335 -3.5535 -2.9335 -0.9335 -0.3135 -0.9335 -0.5306 -3.3365 -0.5306 -3.3365 -2.4705 -0.6 0.197 1.0631 0.266 0.5525 -2.6875 -0.2575 -1.8775 2.9335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 10 11 12 12 20 20 21 22 23 25 18 20 18 21 10 11 13 14 13 14 21 22 23 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000E0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891C20FC0000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(4-<I>tert</I>-butylphenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23NO2S/c1-22(2,3)17-11-8-15(9-12-17)14-16(10-13-20(24)25)21-23-18-6-4-5-7-19(18)26-21/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25)/b16-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FSDXIGPNGPLGEI-JQIJEIRASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.14495015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.14495015 26 0 0 0 1 1 0 0 1 -1