22612560 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 17 16 8 8 8 8 8 7 7 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 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 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 17 17 18 18 19 19 19 21 21 22 24 24 25 25 25 26 26 27 28 29 29 30 31 31 33 33 33 34 34 34 32 20 27 16 23 50 23 28 33 30 34 11 12 15 16 19 20 20 24 14 16 13 17 14 18 35 23 36 37 21 38 22 39 25 40 41 22 42 43 26 27 44 45 46 28 29 47 31 30 48 32 32 49 51 52 53 54 55 56 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 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 51 52 53 54 55 56 12.5368 8.3497 6.7619 4.6318 3.3426 9.0917 12.7458 4.6783 6.7619 8.3497 5.2619 3.732 3.732 4.6783 4.9889 6.2619 2.866 2.866 6.2619 7.7619 2 2 4.3211 9.3007 6.7619 10.1097 9.3007 10.0052 11.0233 11.8323 10.8142 11.7278 8.9871 12.8504 4.8709 5.3715 5.5359 2.866 2.866 5.7869 5.7869 1.4631 1.4631 7.2988 7.0719 6.2249 9.8023 11.0881 10.7494 4.2177 8.3705 8.9223 9.6037 13.467 12.9152 12.2338 -1.3284 2.3318 -0.2093 -2.7933 -1.6366 -0.9663 0.6607 -0.148 1.5228 0.7137 0.6567 0.1567 1.1567 1.4615 -1.0985 0.6567 -0.3433 1.6567 2.3888 1.5228 0.1567 1.1567 -1.8428 1.0228 3.2548 0.435 2.0228 -0.5595 0.8417 0.2539 -1.1473 -0.7406 -1.9608 1.6552 2.0508 -1.5864 -0.8065 -0.9633 2.2767 2.7873 1.9903 -0.1533 1.4667 2.9448 3.7917 3.5648 2.3872 1.4583 -1.7639 -3.2548 -1.896 -2.5774 -2.0256 1.5904 2.2718 1.72 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 11 12 12 13 13 17 18 21 24 26 26 28 29 30 31 20 27 11 12 20 24 14 13 17 14 18 21 22 22 27 28 29 31 30 32 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B3800440000000000000000000000000162C0000030600000000000005801FC00001E06000800000C0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F7809D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9B09E05000101000A08000A00020200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22ClN3O5S/c1-4-27(23(31)19-9-14-7-5-6-8-18(14)28(19)12-22(29)30)24-26-17(13-34-24)15-10-21(33-3)16(25)11-20(15)32-2/h5-11,13H,4,12H2,1-3H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNGWVJFQJMFTAX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.0968697 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.0968697 34 0 0 0 0 0 0 0 1 -1