40021151 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 53 54 55 56 57 16 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 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 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 26 26 28 28 29 29 29 30 30 31 32 32 32 22 25 14 15 13 16 32 27 11 12 13 23 25 47 25 27 10 11 33 34 12 35 36 37 38 39 40 14 41 42 16 17 19 20 43 19 20 21 44 45 22 46 27 24 26 28 29 30 48 31 49 50 51 52 31 53 54 55 56 57 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 21 18 46 22 1 27 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 53 54 55 56 57 6.3776 4.5981 4.5981 2.866 4.8255 6.3301 8.0413 6.5468 7.4128 7.9128 6.4347 7.2437 5.4641 5.4641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 5.4641 8.6291 9.6236 7.0468 8.2224 5.5686 10.2114 10.0303 8.8101 9.8047 2 7.2212 7.9792 8.4144 8.3277 5.8147 6.3698 7.7453 6.9337 6.0747 5.6762 6.001 3.1951 6.001 4.0611 8.2935 7.6057 10.828 9.4639 10.2825 10.5967 8.558 10.1691 2.31 1.4631 1.69 2.0628 -2.0305 -4.0305 -1.0305 4.1331 -4.0305 2.7014 3.6719 -5.233 -4.3669 -5.025 -3.6238 -3.5305 -2.5305 -1.0305 -0.5305 -0.5305 0.9695 0.4695 0.4695 1.9695 2.4695 3.5104 3.4059 2.8059 4.4239 3.464 4.2149 2.4923 5.233 5.1284 -0.5305 -5.8226 -5.4851 -4.7314 -3.9062 -5.025 -5.6416 -3.2594 -3.0868 -2.6382 -1.9479 -0.8405 0.7795 0.7795 2.2795 2.135 4.4887 4.1501 2.2401 1.9259 2.7445 5.7993 5.63 0.0064 -0.2205 -1.0674 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 18 23 23 24 26 28 30 16 17 19 20 19 20 24 26 28 30 31 31 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 750 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162000000306000000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004EECC80F2622C4B99F87382AE4D611DAE98790C0100E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]-2-(2-methylanilino)thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[[3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-2-(2-methylanilino)-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-(2-methylanilino)-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-(2-methylanilino)-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[[3-methoxy-4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-2-[(2-methylphenyl)amino]-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[4-(2-keto-2-pyrrolidino-ethoxy)-3-methoxy-benzylidene]-2-(o-toluidino)-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O4S/c1-16-7-3-4-8-18(16)25-24-26-23(29)21(32-24)14-17-9-10-19(20(13-17)30-2)31-15-22(28)27-11-5-6-12-27/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,25,26,29)/b21-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKMLXFNXSJNJGJ-STZFKDTASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)OCC(=O)N4CCCC4)OC)S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC2=NC(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)N4CCCC4)OC)/S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15657746 32 0 0 0 1 1 0 0 1 -1