41016870 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 9 8 8 8 8 8 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 6 -1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 29 29 29 11 13 28 12 20 27 19 29 30 30 10 12 13 13 22 16 31 32 12 14 15 33 17 18 34 35 36 19 37 21 38 20 21 39 23 24 25 40 26 41 28 42 28 43 30 44 45 46 47 48 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 1 12 14 33 15 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 5.5686 4.6024 6.5856 4.5981 2.866 6.3301 4.5981 7.0468 6.9535 8.0413 5.4641 6.3776 6.5468 4.5981 4.5981 8.6291 3.732 5.4641 3.732 4.5981 5.4641 6.3657 5.3712 6.7725 4.7834 6.1847 5.4641 5.1902 2 5.4641 7.8704 8.5986 4.0611 9.1307 8.9935 8.1275 3.1951 6.001 6.001 5.119 7.3891 4.1668 6.4369 6.0747 5.6762 2.31 1.4631 1.69 1.5685 5.926 -0.8109 -3.926 -2.926 -5.926 -5.926 0.9104 2.69 0.8059 0.574 0.1672 1.7764 0.074 -0.926 1.6149 -1.426 -1.426 -2.426 -2.926 -2.426 3.499 3.3944 4.4125 4.2035 5.2215 -4.426 5.117 -2.426 -5.426 0.2099 0.5341 0.384 1.2504 2.1165 1.9793 -1.116 -1.116 -2.736 2.828 4.4773 4.1386 5.7879 -4.5337 -3.8434 -1.8891 -2.116 -2.963 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 18 19 20 22 22 23 24 25 26 17 18 19 21 20 21 23 24 25 26 28 28 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 687 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900400000000000000000000000000160000000306000000000000000014000001F04000000000C0CE1D80E33CE83000408A80225D27C028218016022100988004EECC80D262284B99F823822E4C6118AE98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-5-thiazolidinylidene]methyl]-2-methoxyphenoxy]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-keto-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19FN2O5S/c1-3-24-20(27)18(30-21(24)23-15-7-5-14(22)6-8-15)11-13-4-9-16(17(10-13)28-2)29-12-19(25)26/h4-11H,3,12H2,1-2H3,(H,25,26)/p-1/b18-11+,23-21? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWRWQSQZTWDVIZ-ZCXLDBAHSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.09204601 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18FN2O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC(=C(C=C2)OCC(=O)[O-])OC)SC1=NC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)/C(=C\C2=CC(=C(C=C2)OCC(=O)[O-])OC)/SC1=NC3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.09204601 30 0 0 0 1 1 0 0 1 -1