6109566 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 58 59 60 61 62 63 64 16 9 8 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 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 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 32 32 33 33 34 34 35 35 36 36 38 38 38 13 14 37 15 27 18 24 12 30 38 31 11 12 13 13 20 31 32 57 15 39 40 14 16 41 42 17 43 18 19 21 22 44 25 26 23 45 23 46 47 31 48 49 28 50 29 51 52 53 54 30 55 30 56 33 34 35 58 36 59 37 60 37 61 62 63 64 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 14 1 12 16 43 17 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 57 58 59 60 61 62 63 64 10.7648 2 14.8198 8.0622 11.7817 9.7985 6.3301 12.2429 12.1497 5.4641 13.2375 11.5738 11.7429 10.6603 13.8252 9.7942 9.7942 8.9282 10.6603 11.5619 8.9282 10.6603 9.7942 7.1962 11.9686 10.5674 15.4075 11.3808 9.9796 10.3863 6.3301 4.5981 3.732 4.5981 2.866 3.732 2.866 10.2053 13.0666 13.7947 13.9961 13.268 9.2573 11.1972 8.3913 11.1972 9.7942 6.7976 7.5947 12.5852 10.3152 15.9091 15.772 14.906 11.633 9.363 5.4641 3.732 5.135 2.3291 3.732 10.7717 10.4574 9.6389 -0.3883 -1.3828 -0.4464 -2.8828 -2.7677 3.9692 -1.8828 -1.0464 0.7332 -3.3828 -1.1509 -1.7895 -0.1804 -1.3828 -0.3419 -1.8828 -2.8828 -3.3828 -3.3828 1.5422 -4.3828 -4.3828 -4.8828 -3.3828 2.4558 1.4377 0.3626 3.2648 2.2467 3.1602 -2.8828 -2.8828 -3.3828 -1.8828 -2.8828 -1.3828 -1.8828 4.8828 -1.7469 -1.4227 0.2541 -0.0701 -1.5728 -3.0728 -4.6928 -4.6928 -5.5028 -3.8577 -3.8577 2.5206 0.8713 -0.0018 0.8642 0.727 3.8312 2.1819 -4.0028 -4.0028 -1.5728 -3.1928 -0.7628 4.6306 5.4492 5.135 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 20 21 22 25 26 28 29 32 32 33 34 35 36 18 19 21 22 25 26 23 23 28 29 30 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39004000000000000000000000000001600000003060C0000000000000015000001F04100000000C0CE1D80E33C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E987B0C0200E00400000000800000080000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-fluorophenyl)-2-[2-[(<I>E</I>)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[2-[(E)-[4-keto-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H26FN3O5S/c1-35-16-15-32-27(34)25(38-28(32)31-22-11-13-23(36-2)14-12-22)17-19-5-3-4-6-24(19)37-18-26(33)30-21-9-7-20(29)8-10-21/h3-14,17H,15-16,18H2,1-2H3,(H,30,33)/b25-17+,31-28? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFAKMDDHMAEVEK-CZIIDAIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.15772027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26FN3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C(=O)C(=CC2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)SC1=NC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)/SC1=NC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.15772027 38 0 0 0 1 1 0 0 1 -1