9486925 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 16 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 6 1 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 5 6 6 6 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 26 27 27 27 29 29 29 9 11 10 19 27 28 29 28 8 9 10 9 15 13 30 31 11 12 14 32 33 34 35 17 18 16 20 21 24 19 36 22 37 23 25 38 26 39 23 40 41 42 43 44 26 45 46 28 47 48 49 50 51 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 1 10 12 32 14 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 49 50 51 6.4347 7.4516 3.732 2.866 2 7.9128 7.8195 8.9073 7.4128 7.2437 6.3301 5.4641 9.4951 5.4641 7.2318 7.6385 4.5981 6.3301 4.5981 6.2372 7.0507 6.3301 5.4641 8.633 5.6494 6.0562 3.732 2.866 2 8.7364 9.4646 4.9272 9.9967 9.8595 8.9935 4.0611 6.8671 5.9851 7.3029 6.8671 5.4641 8.6978 9.2496 8.5682 5.0328 5.6918 3.9441 4.3426 1.69 1.4631 2.31 1.9207 -0.4587 -2.5738 -5.0738 -3.5738 1.2626 3.0422 1.1581 2.1286 0.5195 0.9262 0.4262 1.9671 -0.5738 3.8512 4.7648 -1.0738 -1.0738 -2.0738 3.7467 5.5738 -2.0738 -2.5738 4.8693 4.5557 5.4692 -3.5738 -4.0738 -5.5738 0.5621 0.8863 0.7362 1.6027 2.4687 2.3315 -0.7638 -0.7638 3.1803 6.1402 -2.3838 -3.1938 4.2527 4.9341 5.4859 4.4909 5.9708 -4.1564 -3.4661 -5.0368 -5.8838 -6.1107 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 17 18 19 20 21 22 25 17 18 16 20 21 19 22 23 25 26 23 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000306000000000000000014000001E04000000000C0CE1D80633CE83000408A80225D27C028218016022100988004E6CC80D262284B99F823820E4C6118AE98790C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[3-[(E)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[3-[(<I>E</I>)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-ylidene]methyl]phenoxy]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O4S/c1-4-24-21(26)19(29-22(24)23-18-11-6-5-8-15(18)2)13-16-9-7-10-17(12-16)28-14-20(25)27-3/h5-13H,4,14H2,1-3H3/b19-13+,23-22? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGRPBJFCQZDZDM-LRSFCCPYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.13002836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)OC)SC1=NC3=CC=CC=C3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)/C(=C\C2=CC(=CC=C2)OCC(=O)OC)/SC1=NC3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.13002836 29 0 0 0 1 1 0 0 1 -1