71428117 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 16 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 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 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 22 23 26 26 27 27 28 28 29 22 25 24 25 9 13 24 23 25 7 8 30 31 9 32 33 10 34 35 36 37 11 12 14 38 15 39 17 18 16 40 16 41 42 20 43 21 44 20 21 24 45 46 23 26 27 28 47 29 48 29 49 50 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 50 4.6783 6.2619 10.7619 6.2619 4.6783 12.7619 12.2619 13.7619 11.2619 14.2619 15.2619 13.7619 9.7619 15.7619 14.2619 15.2619 9.2619 9.2619 7.7619 8.2619 8.2619 3.732 3.732 6.7619 5.2619 2.866 2.866 2 2 12.1793 12.8695 12.8445 12.1542 14.3445 13.6542 10.6793 11.3695 15.5719 13.1419 16.3819 13.9519 15.5719 9.5719 9.5719 7.9519 7.9519 2.866 2.866 1.4631 1.4631 2.9028 2.0981 1.232 0.366 1.2933 -0.5 0.366 -0.5 0.366 -1.366 -1.366 -2.232 1.232 -2.232 -3.0981 -3.0981 2.0981 0.366 1.232 2.0981 0.366 2.5981 1.5981 1.232 2.0981 3.0981 1.0981 2.5981 1.5981 -0.7121 -1.1106 0.5781 0.9766 -0.2879 0.1106 0.154 -0.2446 -0.8291 -2.232 -2.232 -3.635 -3.635 2.635 -0.1709 2.635 -0.1709 3.7181 0.4781 2.9081 1.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 12 13 13 14 15 17 18 19 19 22 22 23 26 27 28 22 25 23 25 11 12 14 15 17 18 16 16 20 21 20 21 23 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0230C7B2081408AC032472440083F9A0652A3848983D366CD80C26B2E4B59B863928E4C01148E98798CCB0CE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-(1,3-benzothiazol-2-yl) 4-(4-phenylbutoxy)benzenecarbothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-phenylbutoxy)benzenecarbothioic acid S-(1,3-benzothiazol-2-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>S</I>-(1,3-benzothiazol-2-yl) 4-(4-phenylbutoxy)benzenecarbothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-(1,3-benzothiazol-2-yl) 4-(4-phenylbutoxy)benzenecarbothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-(1,3-benzothiazol-2-yl) 4-(4-phenylbutoxy)benzenecarbothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-phenylbutoxy)thiobenzoic acid S-(1,3-benzothiazol-2-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21NO2S2/c26-23(29-24-25-21-11-4-5-12-22(21)28-24)19-13-15-20(16-14-19)27-17-7-6-10-18-8-2-1-3-9-18/h1-5,8-9,11-16H,6-7,10,17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LZNSBMDAQVOHOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.10137126 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21NO2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)SC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)SC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.10137126 29 0 0 0 0 0 0 0 1 -1