40020947 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 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 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 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 20 21 21 21 22 23 24 24 25 25 26 28 29 29 29 31 31 31 23 27 13 14 12 30 10 11 12 17 27 46 27 30 9 10 32 33 11 34 35 36 37 38 39 13 40 41 15 16 18 20 24 42 19 22 23 43 25 29 26 44 22 28 31 45 30 26 47 28 48 50 49 51 52 53 54 55 56 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 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 18 15 43 23 30 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 54 55 56 4.7026 6.901 5.7254 7.1753 7.1266 3.732 5.5116 8.2093 7.2958 8.1048 6.6266 6.7199 7.3077 7.4888 7.082 8.4833 3.732 6.0875 2.866 7.6698 4.5981 4.5981 5.6808 9.071 2.866 8.6643 4.5981 3.732 2 6.1808 5.4641 8.8158 8.4009 7.6058 6.7942 8.1696 8.7248 6.2118 6.1251 7.8217 7.7384 8.7354 5.7231 7.4176 5.135 3.1951 9.6877 2.3291 3.732 9.0287 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.3496 1.5989 3.2169 -2.1123 4.235 -2.8442 -2.7509 5.4374 5.8442 4.4429 5.101 3.3215 2.5124 0.7899 -0.1237 0.8944 -3.8442 -0.2282 -4.3442 -0.9327 -5.3442 -4.3442 -1.1417 0.0854 -5.3442 -0.8282 -2.3442 -5.8442 -3.8442 -2.0078 -5.8442 5.3085 6.0271 6.3811 6.2086 3.8263 4.4429 5.5618 4.7366 2.1657 2.9584 1.4608 0.2734 -1.4991 -4.0342 -2.5342 0.1502 -5.6542 -6.4642 -1.3298 -3.3072 -3.5342 -4.3811 -6.3811 -6.1542 -5.3072 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 17 17 19 20 21 21 24 25 15 16 20 24 19 22 25 26 22 28 26 28 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 732 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 00000371E07B3000400000000000000000000000000162000000306000000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E40000040000A00008000008000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-2-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-[(2,5-dimethylphenyl)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)-2-(2,5-dimethylanilino)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O3S/c1-16-9-10-17(2)19(13-16)25-24-26-23(29)21(31-24)14-18-7-3-4-8-20(18)30-15-22(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 LSXCAXUFBNWYJI-KGENOOAVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)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(=C(C=C1)C)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 2021.05.07 435.16166284 31 0 0 0 1 1 0 0 1 -1