67848854 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 12 9 28 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 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 10.813 12.1001 6.7619 4.6783 10.7619 11.7129 10.7619 12.3007 11.7129 10.4529 9.7619 9.2619 9.2619 11.122 8.2619 8.2619 7.7619 11.4821 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 11.4608 12.2499 10.633 10.1453 12.7615 12.7615 12.2499 11.4608 9.9054 10.0712 9.5719 9.5719 7.9519 7.9519 11.0214 11.897 11.9429 6.8445 6.1542 2.866 2.866 1.4631 1.4631 2.432 -1.8841 -0.7251 0.7612 0.8225 0.7612 0.4522 1.7612 1.2612 2.0702 -0.1899 0.7612 1.6272 -0.1048 -0.933 1.6272 -0.1048 0.7612 -2.6272 1.6272 1.6272 2.1272 1.1272 2.6272 0.6272 2.1272 1.1272 -0.1142 0.1422 2.3676 1.6964 0.8463 1.676 2.3802 2.6366 0.1012 -0.6784 2.1641 -0.6418 2.1641 -0.6418 -3.0421 -3.088 -2.2123 1.8393 2.2378 3.2472 0.0072 2.4372 0.8172 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 12 12 13 14 16 17 22 22 23 24 25 26 21 22 21 23 13 14 16 17 18 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 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 00000371E07A30004000000000000000000000000001E200000030600000000000005801F400001E04000000000E0CA1DE0232CFB2081408AC0324F24C0483F8A0612A3848983D366C980E26B2E4B19B873828E4C011F8E80798C8F08FA0000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[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-[1-[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-[1-[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-[1-[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-[1-[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-[1-[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/c1-25-21(24)14-22(12-4-5-13-22)16-8-10-17(11-9-16)26-15-20-23-18-6-2-3-7-19(18)27-20/h2-3,6-11H,4-5,12-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZVTZMOOMMSAVSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 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)CC1(CCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)CC1(CCCC1)C2=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 0 0 0 0 0 0 0 1 -1