70225865 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 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 14 14 16 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 29 30 30 31 15 22 5 12 17 29 15 23 6 7 32 8 33 34 9 35 36 9 37 38 39 40 11 14 15 16 13 18 13 17 41 20 21 42 43 44 19 19 45 46 24 47 25 48 23 27 28 26 49 26 50 51 30 52 31 53 56 57 58 31 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 11 14 15 16 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 4.6783 9.2619 10.2619 4.6783 10.2619 10.8497 10.8497 11.8007 11.8007 6.2619 7.2619 8.7619 7.7619 6.2619 5.2619 6.2619 9.2619 7.7619 8.7619 5.3958 7.1279 3.732 3.732 5.3958 7.1279 6.2619 2.866 2.866 10.7619 2 2 9.9804 10.3127 11.1018 11.1018 10.3127 11.9296 12.4173 12.4173 11.9296 7.4519 6.8819 6.2619 5.6419 7.4519 9.0719 4.8589 7.6648 4.8589 7.6648 6.2619 2.866 2.866 1.4631 1.4631 11.2988 11.0719 10.2249 1.8047 -0.7321 1 0.1953 -0.7321 -1.5411 0.077 -1.232 -0.2321 1 1 0.134 0.134 0 1 2 1 1.866 1.866 -0.5 -0.5 1.5 0.5 -1.5 -1.5 -2 2 0 1.866 1.5 0.5 -0.1796 -1.8511 -2.1075 0.6434 0.387 -1.8385 -1.1672 -0.2969 0.3744 -0.403 2 2.62 2 2.403 2.403 -0.19 -0.19 -1.81 -1.81 -2.62 2.62 -0.62 1.81 0.19 1.556 2.403 2.176 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 4 4 10 11 11 12 12 14 14 17 18 20 21 22 22 23 24 25 27 28 30 15 22 15 23 16 13 18 13 17 20 21 19 19 24 25 23 27 28 26 26 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001E20000003060C000000000005801F400001E04000000000E1CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790D0F20FA0000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(3-cyclopentyloxy-4-methoxy-phenyl)-1-phenyl-ethyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H27NO2S/c1-27(19-10-4-3-5-11-19,26-28-22-14-8-9-15-25(22)31-26)20-16-17-23(29-2)24(18-20)30-21-12-6-7-13-21/h3-5,8-11,14-18,21H,6-7,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVSDBSJIAACAGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17625028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17625028 31 1 0 1 0 0 0 0 1 -1