9486921 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 16 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 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 5 5 5 6 6 7 7 7 8 8 8 10 11 12 12 13 13 14 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 9 11 10 19 27 28 8 9 10 9 15 28 48 49 14 29 30 11 12 13 31 17 18 32 33 34 16 20 21 24 19 35 22 36 23 25 37 26 38 23 39 40 41 42 43 26 44 45 28 46 47 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 11 1 10 12 31 13 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 6.4347 7.4516 3.732 2 7.9128 7.8195 2.866 8.9073 7.4128 7.2437 6.3301 5.4641 5.4641 9.4951 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 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 2.3291 3.403 1.8257 -0.5537 -2.6688 -3.6688 1.1676 2.9472 -5.1688 1.0631 2.0336 0.4245 0.8312 0.3312 -0.6688 1.8721 3.7562 4.6698 -1.1688 -1.1688 -2.1688 3.6517 5.4788 -2.1688 -2.6688 4.7743 4.4607 5.3742 -3.6688 -4.1688 0.4671 0.7913 0.6412 1.5077 2.3737 2.2365 -0.8588 -0.8588 3.0853 6.0452 -2.4788 -3.2888 4.1577 4.8391 5.3909 4.3959 5.8758 -4.2514 -3.5611 -5.4788 -5.4788 8 8 8 8 8 8 8 8 8 8 8 8 13 13 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 649 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000000000000014000001E04100000000C0CE1D80633C683400408A802255274028218016022100988004E6CC80E262284B99F833820E4D61188E98790C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide 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]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(<I>E</I>)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide 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]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c1-3-24-20(26)18(28-21(24)23-17-10-5-4-7-14(17)2)12-15-8-6-9-16(11-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMTDJEXIHOIQFF-OKZFSLEBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)N)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)N)/SC1=NC3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 28 0 0 0 1 1 0 0 1 -1