67720070 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 57 58 59 60 61 62 63 64 65 66 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 22 22 23 24 25 25 25 26 26 27 28 28 28 29 29 30 30 31 31 31 32 32 33 19 26 15 52 16 55 15 16 19 27 8 10 15 34 9 35 36 11 16 37 12 38 39 13 40 41 14 42 43 18 44 45 17 46 47 19 48 49 20 21 23 50 24 51 23 24 25 53 54 28 56 57 27 29 30 31 58 59 32 63 33 64 60 61 62 33 65 66 1 1 1 1 1 1 2 2 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 10 15 34 3 1 9 8 11 16 37 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 57 58 59 60 61 62 63 64 65 66 4.6783 10.7619 12.2619 9.2619 10.7619 4.6783 9.2619 9.7619 10.7619 8.2619 11.2619 7.7619 12.2619 6.7619 9.7619 11.2619 6.2619 12.7619 5.2619 13.7619 12.2619 13.7619 14.2619 12.7619 14.2619 3.732 3.732 15.2619 2.866 2.866 15.7619 2 2 8.9519 9.1793 9.8695 10.4519 7.6793 8.3695 11.3695 10.6793 8.3445 7.6542 12.1542 12.8445 6.1793 6.8695 6.8445 6.1542 14.0719 11.6419 11.0719 14.8819 12.4519 12.5719 14.3695 13.6793 15.1542 15.8445 16.2988 16.0719 15.2249 2.866 2.866 1.4631 1.4631 1.6708 0 -2.5981 0.866 -3.4641 0.0613 -0.866 -1.732 -1.732 -0.866 -0.866 0 -0.866 0 0 -2.5981 0.866 0 0.866 -0 0.866 1.732 0.866 1.732 2.5981 1.366 0.366 2.5981 1.866 -0.134 3.4641 1.366 0.366 -1.403 -1.9441 -2.3426 -2.269 -1.0781 -1.4766 -0.2554 -0.654 0.2121 0.6106 -1.4766 -1.0781 -0.2121 -0.6106 1.0781 1.4766 -0.5369 0.866 0.5369 0.866 2.269 -3.135 3.2087 2.8101 1.9875 2.386 3.1541 4.001 3.7741 2.486 -0.754 1.676 0.056 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 9 18 18 20 21 22 22 26 26 27 29 30 32 19 26 19 27 10 11 20 21 23 24 23 24 27 29 30 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000D0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C80798EEF08E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33NO4S/c1-2-7-19-12-14-20(15-13-19)16-17-22(27(31)32)18-21(26(29)30)8-3-6-11-25-28-23-9-4-5-10-24(23)33-25/h4-5,9-10,12-15,21-22H,2-3,6-8,11,16-18H2,1H3,(H,29,30)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDNHELINMXXTIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.21302971 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)CCC(CC(CCCCC2=NC3=CC=CC=C3S2)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)CCC(CC(CCCCC2=NC3=CC=CC=C3S2)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.21302971 33 2 0 2 0 0 0 0 1 -1