67848855 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 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 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 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 19 19 19 20 20 20 22 22 23 24 24 25 25 26 26 27 21 22 15 19 15 18 20 21 23 7 8 11 28 9 12 29 10 30 31 10 32 33 34 35 15 36 37 13 14 16 38 17 39 18 40 18 41 42 43 44 21 45 46 23 24 25 26 47 27 48 27 49 50 1 1 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 11 28 3 1 7 6 9 12 29 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 4.6783 11.4008 12.6879 6.7619 4.6783 11.3497 10.7619 12.3007 11.3497 12.3007 11.0406 9.7619 9.2619 9.2619 11.7098 8.2619 8.2619 7.7619 12.0699 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 10.7373 10.4804 12.4296 12.9173 11.6018 10.8127 12.9173 12.4296 10.4932 10.6589 9.5719 9.5719 7.9519 7.9519 11.6091 12.4848 12.5306 6.8445 6.1542 2.866 2.866 1.4631 1.4631 2.8364 -2.2886 -1.1296 1.1657 1.227 0.3567 1.1657 0.6657 1.9747 1.6657 -0.5944 1.1657 0.2997 2.0317 -1.3375 0.2997 2.0317 1.1657 -3.0317 2.0317 2.0317 2.5317 1.5317 3.0317 1.0317 2.5317 1.5317 0.2597 0.6133 0.0592 0.7305 2.5411 2.2847 1.6009 2.2722 -0.3033 -1.0829 -0.2373 2.5687 -0.2373 2.5687 -3.4466 -3.4925 -2.6169 2.2438 2.6423 3.6517 0.4117 2.8417 1.2217 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 12 12 13 14 16 17 22 22 23 24 25 26 21 22 21 23 11 12 13 14 16 17 18 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 494 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001E200000030600000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC0324F24C0483F8A0612A3848983D366C980E26B2E4B19B873828E4C011F8E80798C8F08EA0000000000001004000000000000200000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO3S/c1-25-22(24)13-16-5-4-6-18(16)15-9-11-17(12-10-15)26-14-21-23-19-7-2-3-8-20(19)27-21/h2-3,7-12,16,18H,4-6,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GDCPOFWBASVLNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.13986477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)CC1CCCC1C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)CC1CCCC1C2=CC=C(C=C2)OCC3=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 2021.05.07 381.13986477 27 2 0 2 0 0 0 0 1 -1