58910667 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 8 8 8 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 23 23 23 24 24 24 25 25 25 10 18 19 25 22 23 22 9 10 26 8 10 8 11 15 18 13 14 19 27 16 17 22 16 28 17 29 20 30 31 32 33 21 21 34 35 24 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 5.5116 8.4833 2.866 4.5981 3.732 4.7026 6.0875 5.6808 3.732 4.5981 7.082 3.732 4.5981 2.866 5.4997 4.5981 2.866 6.1808 7.4888 5.9064 6.901 3.732 2.866 2 8.89 3.1951 7.4464 5.135 2.3291 4.8831 5.135 2.3291 6.7974 5.542 7.1531 3.0781 3.4766 1.69 1.4631 2.31 9.4564 9.1422 8.3236 0.7672 4.4125 -3.8261 -3.8261 0.6739 2.1685 3.2899 2.3764 -0.3261 1.1739 3.3944 -2.3261 -0.8261 -0.8261 4.0989 -1.8261 -1.8261 1.5103 4.308 5.0125 5.117 -3.3261 -4.8261 -5.3261 5.3261 0.9839 2.8928 -0.5161 -0.5161 4.0341 -2.1361 -2.1361 1.4455 5.5141 5.6834 -5.4087 -4.7184 -4.7891 -5.6361 -5.863 5.0739 5.8925 5.5782 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 9 11 12 12 13 14 15 19 20 10 18 8 10 11 15 18 13 14 19 16 17 16 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CA5DE02B3DF92C81408AC0324F26C0082F8A9652A39098835366CD88C26B2E4BD9B8631286CD01348E9A7B8D9B39E08000100000000001000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(3-methoxyphenyl)-2-thiazolyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18N2O3S/c1-3-24-18(22)13-7-9-15(10-8-13)20-19-21-17(12-25-19)14-5-4-6-16(11-14)23-2/h4-12H,3H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYUXVEVEZCVRCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.10381361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.10381361 25 0 0 0 0 0 0 0 1 -1