67848853 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 14 14 15 15 16 16 17 17 19 19 19 20 20 20 22 22 23 24 24 25 25 26 26 27 21 22 13 19 13 18 20 21 23 7 8 11 28 9 29 30 10 31 32 10 33 34 35 36 12 13 37 14 15 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 11 6 12 13 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 4.6783 12.2619 10.7619 6.7619 4.6783 11.2619 10.8551 12.2564 11.5983 12.4643 10.7619 9.7619 11.2619 9.2619 9.2619 8.2619 8.2619 7.7619 12.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 11.5996 10.3182 10.4907 12.873 12.2564 11.1375 11.9627 12.7165 13.054 10.4519 9.5719 9.5719 7.9519 7.9519 13.2988 13.0719 12.2249 6.8445 6.1542 2.866 2.866 1.4631 1.4631 1.9621 1.1574 2.0234 0.2913 0.3526 -0.5747 -1.4882 -0.6792 -2.1574 -1.6574 0.2913 0.2913 1.1574 1.1574 -0.5747 1.1574 -0.5747 0.2913 2.0234 1.1574 1.1574 1.6574 0.6574 2.1574 0.1574 1.6574 0.6574 -0.0547 -1.1782 -1.9898 -0.6144 -0.0592 -2.5722 -2.659 -2.2238 -1.4658 0.8283 1.6943 -1.1116 1.6943 -1.1116 1.7134 2.5603 2.3334 1.3694 1.7679 2.7774 -0.4626 1.9674 0.3474 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 12 12 14 15 16 17 22 22 23 24 25 26 21 22 21 23 13 14 15 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 2021.05.07 488 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 00000371E07A30004000000000000000000000000001E200000030600000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC0324F24C0483F8A0612A3848983D366C980E26B2E4B59B873828E4C011F8E80798C8F08EA0000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentyl-acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentylacetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentyl-ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentyl-acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO3S/c1-25-22(24)21(15-6-2-3-7-15)16-10-12-17(13-11-16)26-14-20-23-18-8-4-5-9-19(18)27-20/h4-5,8-13,15,21H,2-3,6-7,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IQXFDMDKRSCQEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 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)C(C1CCCC1)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)C(C1CCCC1)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 1 0 1 0 0 0 0 1 -1