67878575 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 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 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 21 21 22 23 23 24 24 25 25 26 20 21 13 41 13 18 19 20 22 7 8 11 27 9 28 29 10 30 31 10 32 33 34 35 12 13 36 14 15 16 37 17 38 18 39 18 40 20 42 43 22 23 24 25 44 26 45 26 46 47 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 2 2 1 1 1 1 2 1 1 11 6 12 13 36 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 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 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 12.5719 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 -0.5747 1.1574 -0.5747 1.1574 0.2913 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 -1.1116 1.6943 -1.1116 1.6943 1.6943 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 21 21 22 23 24 25 20 21 20 22 13 14 15 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 1 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 00000371E07A30004000000000000000000000000001E200000030600000000000005801F400001E04000800000D0CA1DE0230CFB2081608AC0324F24C0483F8A0612A3848983D366C980E26B2E4B59B877828E4C011F8E80798C8F08EA0000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentyl-acetic acid 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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-cyclopentyl-ethanoic acid 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO3S/c23-21(24)20(14-5-1-2-6-14)15-9-11-16(12-10-15)25-13-19-22-17-7-3-4-8-18(17)26-19/h3-4,7-12,14,20H,1-2,5-6,13H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KLNPTXDTIHFAJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.12421471 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)C(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)C(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.12421471 26 1 0 1 0 0 0 0 1 -1