36002839 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 16 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21 23 23 24 25 25 26 26 27 28 22 23 29 29 29 18 20 27 29 12 14 18 20 22 40 22 24 12 13 30 31 32 33 14 15 16 17 34 19 35 19 20 21 36 37 38 39 24 25 26 27 41 28 42 28 43 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 6.5331 2.366 2 3.732 12.3601 9.173 3.366 12.7172 8.3069 7.3378 12.7172 13.3009 11.771 11.771 10.905 10.905 10.039 13.0279 10.039 9.173 14.0064 7.4409 5.866 6.366 4.866 5.866 4.366 4.866 2.866 13.2546 12.4662 13.7617 13.7617 10.905 10.905 9.502 13.8786 14.6131 14.1343 8.3069 4.556 6.176 4.556 -0.1203 3.2148 1.8487 2.8487 -3.2148 1.2848 1.4827 -1.5199 -0.2152 1.2735 0.0895 -0.7152 -0.2152 -1.2152 0.2848 -1.7152 -0.2152 -2.4705 -1.2152 0.2848 -2.6767 0.2848 0.6167 1.4827 0.6167 2.3487 1.4827 2.3487 2.3487 0.3987 0.6564 -1.1299 -0.3005 0.9048 -2.3352 -1.5252 -3.2834 -2.8045 -2.07 -0.8352 0.0798 2.8857 2.8857 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 13 14 15 16 17 23 23 24 25 26 27 22 23 22 24 14 15 16 17 19 19 24 25 26 27 28 28 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3180400000000000000000000000000162C0000030600000000000005801F400001F04100000000C0CC1DE1433D7B3C81408AC032572740083F8A9652A3949983D3E6CD88C26B2E4BD9B8431286CC713C8E9A7B8C9C09E08400204000201001080040800040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]indoline-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-acetyl-<I>N</I>-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethanoyl-N-[6-(trifluoromethyloxy)-1,3-benzothiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]indoline-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14F3N3O3S/c1-10(26)25-7-6-11-8-12(2-5-15(11)25)17(27)24-18-23-14-4-3-13(9-16(14)29-18)28-19(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QNDJWCRBTNXTKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.07079698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.07079698 29 0 0 0 0 0 0 0 1 -1