34272299 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 21 21 22 22 23 23 24 24 25 25 27 27 27 19 20 14 26 27 7 10 14 17 20 20 21 41 8 11 28 9 29 30 10 12 13 31 32 33 15 34 16 35 18 16 17 36 19 37 38 39 40 22 23 24 42 25 43 26 44 26 45 46 47 48 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 4 11 8 28 2 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 6.2916 11.0614 2.4067 11.4185 7.7697 6.3848 12.0021 11.4185 10.4723 10.4723 13.0021 9.6063 9.6063 11.7292 8.7403 8.7403 7.8742 12.7077 6.9607 6.7916 5.3903 4.8025 4.9836 3.808 3.989 3.4013 2 12.2839 11.9559 11.1675 13.0021 13.6221 13.0021 9.6063 9.6063 8.2033 12.5798 13.3144 12.8356 6.8318 6.7492 5.0547 5.348 3.4436 3.7369 2.5664 1.7478 1.4336 0.3624 -3.4736 2.56 -1.7788 1.0205 2.1419 -0.974 -0.1693 -0.474 -1.474 -0.974 0.026 -1.974 -2.7293 -0.474 -1.474 0.026 -2.9355 -0.3808 1.2284 2.2465 1.4374 3.16 1.542 3.2645 2.4555 3.4736 -1.5263 0.1399 0.3976 -1.594 -0.974 -0.354 0.646 -2.594 -1.784 -3.5422 -3.0634 -2.3288 -0.9872 2.6435 0.871 3.6616 1.0404 3.8309 3.7258 4.04 3.2214 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 9 9 10 12 13 15 17 21 21 22 23 24 25 19 20 17 20 11 10 12 13 15 16 16 19 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 2021.05.07 526 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9612A390988343E6C988C26A2E4B99B8430286CD613C8E827B0C0C00E08400200000200001080040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S)-5-[2-(4-methoxyanilino)thiazol-4-yl]-2-methyl-indolin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S)-5-[2-(4-methoxyanilino)-4-thiazolyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S)-5-[2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S)-2-methyl-5-[2-(p-anisidino)thiazol-4-yl]indolin-1-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O2S/c1-13-10-16-11-15(4-9-20(16)24(13)14(2)25)19-12-27-21(23-19)22-17-5-7-18(26-3)8-6-17/h4-9,11-13H,10H2,1-3H3,(H,22,23)/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVMBTMRXTBRUKF-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.13544809 27 1 1 0 0 0 0 0 1 -1