68827616 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 59 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 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 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 16 16 16 17 17 18 19 20 20 21 21 21 23 23 24 24 25 25 25 26 27 28 29 30 30 30 26 29 11 12 22 56 22 27 29 7 8 11 31 9 32 33 10 34 35 10 36 37 38 39 40 41 13 17 18 20 15 16 42 43 18 19 21 22 44 19 45 46 47 23 24 25 48 49 26 50 28 51 52 53 54 27 28 55 30 57 58 59 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 16 14 21 22 44 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 59 11.2774 8.5991 2.5369 3.403 11.2774 9.4651 10.3787 9.5697 11.0478 10.5478 8.5991 7.7331 7.7331 5.135 6.001 4.269 6.8671 6.8671 6.001 8.5991 4.269 3.403 9.4651 8.5991 3.403 10.3312 10.3312 9.4651 11.861 12.861 9.4976 10.0687 10.8803 9.5049 8.9497 11.4627 11.5494 11.1142 10.3562 8.3871 7.9885 4.7365 5.5335 4.269 6.8671 6.8671 5.4641 4.8796 4.481 9.4651 8.0622 3.713 2.866 3.093 9.4651 2 12.861 13.481 12.861 -1.2965 0.3988 -1.1012 -2.6012 -2.9059 1.8988 1.4921 2.8933 2.2352 3.1012 1.3988 -0.1012 -1.1012 -1.6012 -1.1012 -1.1012 0.3988 -1.6012 -0.1012 -1.6012 -0.1012 -1.6012 -1.1012 -2.6012 0.3988 -1.6012 -2.6012 -3.1012 -2.1012 -2.1012 1.2796 0.9551 1.1276 3.5099 2.8933 1.7744 2.5996 3.3534 3.6909 1.9814 1.2911 -2.0762 -2.0762 -1.7212 1.0188 -2.2212 0.2088 -0.2089 0.4814 -0.4812 -2.9112 0.9357 0.7088 -0.1382 -3.7212 -1.4112 -2.7212 -2.1012 -1.4812 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 12 12 13 15 15 16 17 20 20 23 24 26 27 26 29 27 29 13 17 18 18 19 21 19 23 24 26 28 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001E200000030600000000000005801F400001E04000800000D0CA1DE0232CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B867828E4C011E8E80798C8E08EA8000280000801005000050000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-yl)benzyl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29NO3S/c1-3-19(25(27)28)12-18-8-11-23(29-15-17-6-4-5-7-17)21(13-18)20-9-10-22-24(14-20)30-16(2)26-22/h8-11,13-14,17,19H,3-7,12,15H2,1-2H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DAQXZFGCFWBHGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.18681496 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC1=CC(=C(C=C1)OCC2CCCC2)C3=CC4=C(C=C3)N=C(S4)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC1=CC(=C(C=C1)OCC2CCCC2)C3=CC4=C(C=C3)N=C(S4)C)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 2021.05.07 423.18681496 30 1 0 1 0 0 0 0 1 -1