53377444 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 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 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 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 19 20 22 22 22 23 23 23 25 25 26 26 27 28 29 30 30 30 31 31 31 20 21 18 22 18 27 30 28 31 24 12 13 18 19 21 21 24 40 11 12 32 33 13 14 34 35 15 16 36 17 37 17 19 38 20 39 41 42 43 24 25 26 28 44 27 45 29 29 46 47 48 49 50 51 52 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 6.1105 12.5267 10.8803 5.5714 2.4067 4.6215 11.2375 7.5887 6.2038 11.2375 10.2913 11.8211 10.2913 9.4252 9.4252 8.5592 8.5592 11.5481 7.6932 6.7796 6.6105 12.8373 4.8025 5.2092 3.808 5.3903 4.9836 3.4013 3.989 5.1646 2 11.7749 10.9865 12.282 12.282 9.4252 9.4252 8.0223 6.6507 6.5682 12.248 13.0299 13.4266 3.4436 6.0069 3.7369 5.731 4.9124 4.5982 2.5664 1.7478 1.4336 -0.9972 -4.2951 -4.8332 4.332 2.9231 0.0779 -3.1383 -0.3391 0.7824 -1.5289 -1.8336 -2.3336 -2.8336 -1.3336 -3.3336 -1.8336 -2.8336 -4.0888 -1.3336 -1.7403 -0.1312 -5.2456 1.8005 0.8869 1.905 2.6095 3.523 2.8185 3.6276 5.2456 3.8366 -1.2196 -0.962 -2.7483 -1.9189 -0.7136 -3.9536 -3.1436 -2.3468 1.284 -5.4382 -5.8349 -5.053 1.4034 2.5447 4.194 5.4978 5.812 4.9934 4.0888 4.403 3.5844 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 13 14 15 16 19 23 23 25 26 27 28 20 21 19 21 13 14 15 16 17 17 20 25 26 28 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC5DE06B3DF93C81408AC0325727C0082F8A9652A390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4-thiazolyl]-2,3-dihydroindole-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[2-[(3,5-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O5S/c1-28-16-9-15(10-17(11-16)29-2)20(26)24-21-23-18(12-31-21)13-4-5-19-14(8-13)6-7-25(19)22(27)30-3/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KWSPRHHPERYLPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.12019195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.12019195 31 0 0 0 0 0 0 0 1 -1