24232834 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 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 24 25 27 27 28 28 29 30 30 30 20 23 13 14 12 26 10 11 12 22 23 46 23 26 9 10 31 32 11 33 34 35 36 37 38 13 39 40 15 16 17 18 19 41 20 42 21 43 21 44 26 45 25 27 25 28 30 47 29 48 29 49 50 51 52 53 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 17 15 42 20 26 1 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 52 53 8.8834 6.1808 4.4487 9.9003 3.5827 10.2682 10.3615 2.5 2 3.4782 2.6691 4.4487 5.3147 7.0468 7.9128 7.0468 7.9128 8.7788 7.9128 8.7788 8.7788 11.2628 9.8615 12.8451 11.8505 9.6924 11.6695 13.2518 12.664 13.4329 1.9336 2.6916 1.5851 1.4984 3.543 4.0982 2.9791 2.1675 4.9162 5.7133 6.5098 7.3759 9.3158 7.9128 9.3158 9.9038 11.5984 11.3051 13.8684 12.9162 12.9313 13.7973 13.9344 1.1252 -1.3693 -0.3693 -1.2542 -1.8693 2.2467 0.4671 -3.0717 -2.2057 -2.8638 -1.4626 -1.3693 -1.8693 -1.8693 -1.3693 -2.8693 -0.3693 -1.8693 -3.3693 0.1307 -2.8693 2.3512 1.3331 1.6467 1.5422 -0.276 3.2648 2.5603 3.3693 0.8377 -3.3239 -3.6614 -1.745 -2.5701 -3.4804 -2.8638 -0.9256 -1.0981 -2.3442 -2.3442 -3.1793 -0.0593 -1.5593 -3.9893 -3.1793 2.7483 0.9758 3.7664 2.6251 3.9357 0.4733 0.3361 1.2021 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 18 19 22 22 24 24 27 28 15 16 18 19 21 21 25 27 25 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 702 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B3000400000000000000000000000000162000000306000000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E00000040000800000000008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-2-(3-methylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-2-[(3-methylphenyl)amino]-5-[[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-(m-toluidino)-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O3S/c1-16-7-6-9-18(13-16)24-23-25-22(28)20(30-23)14-17-8-2-3-10-19(17)29-15-21(27)26-11-4-5-12-26/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,25,28)/b20-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WIJXSMYYIJKKSP-XSFVSMFZSA-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 2021.05.07 421.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4)/S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14601278 30 0 0 0 1 1 0 0 1 -1