6368842 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 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 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 8 8 8 9 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 29 30 30 31 31 32 32 33 33 34 34 35 11 12 13 24 10 18 25 28 9 10 11 11 19 28 30 55 13 36 37 12 14 38 39 15 40 16 17 20 41 21 42 20 21 22 23 43 44 26 45 27 46 49 50 51 28 47 48 29 52 29 53 54 31 32 33 56 34 57 35 58 35 59 60 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 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 10 14 40 15 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 5.5686 9.6236 6.5856 4.5981 4.5981 7.0468 6.9535 2.866 8.0413 6.3776 6.5468 5.4641 8.6291 4.5981 4.5981 5.4641 3.732 4.5981 6.3657 5.4641 3.732 6.7725 5.3712 10.2114 3.732 6.1847 4.7834 3.732 5.1902 2.866 2 3.732 2 3.732 2.866 7.8704 8.5986 8.8 8.0718 4.0611 6.001 3.1951 6.001 3.1951 7.3891 5.119 3.52 3.1215 10.713 10.5758 9.7098 6.4369 4.1668 4.8257 2.3291 1.4631 4.269 1.4631 4.269 2.866 3.4207 3.3626 1.0413 -2.0738 -4.0738 2.7626 4.5422 -4.0738 2.6581 2.0195 3.6286 2.4262 3.4671 1.9262 0.9262 0.4262 0.4262 -1.0738 5.3512 -0.5738 -0.5738 6.2648 5.2467 4.1716 -2.5738 7.0738 6.0557 -3.5738 6.9692 -5.0738 -5.5738 -5.5738 -6.5738 -6.5738 -7.0738 2.0621 2.3863 4.0631 3.7389 2.2362 0.7362 0.7362 -0.8838 -0.8838 6.3296 4.6803 -1.9912 -2.6814 3.8072 4.6732 4.536 7.6402 5.9909 7.4708 -3.7638 -5.2638 -5.2638 -6.8838 -6.8838 -7.6938 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 18 19 19 22 23 26 27 30 30 31 32 33 34 16 17 20 21 20 21 22 23 26 27 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003060C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(<I>E</I>)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(E)-[3-(2-methoxyethyl)-4-oxidanylidene-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(E)-[4-keto-3-(2-methoxyethyl)-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25N3O4S/c1-33-17-16-30-26(32)24(35-27(30)29-22-10-6-3-7-11-22)18-20-12-14-23(15-13-20)34-19-25(31)28-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3,(H,28,31)/b24-18+,29-27? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRKFOPITTAFESY-CWOIWJLQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.15657746 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C(=O)/C(=C\C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.15657746 35 0 0 0 1 1 0 0 1 -1