35261847 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 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 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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 13 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 26 26 28 29 29 30 30 31 31 32 32 33 33 34 11 12 10 19 24 27 8 10 11 11 18 27 29 54 9 35 36 13 37 38 12 14 39 40 41 15 42 16 17 20 43 21 44 22 23 20 21 45 46 25 47 26 48 27 49 50 28 51 28 52 53 30 31 32 55 33 56 34 57 34 58 59 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 10 14 15 42 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 58 59 6.3776 4.8255 4.5981 4.5981 6.5468 8.0413 2.866 6.9535 6.3657 5.5686 7.0468 5.4641 6.7725 4.5981 4.5981 3.732 5.4641 8.6291 4.5981 3.732 5.4641 8.2224 9.6236 3.732 8.8101 10.2114 3.732 9.8047 2.866 3.732 2 3.732 2 2.866 7.4675 7.3842 5.8517 5.935 7.3389 7.0246 6.2061 4.0611 3.1951 6.001 3.1951 6.001 7.6057 9.8758 3.52 3.1215 8.558 10.828 10.1691 2.3291 4.269 1.4631 4.269 1.4631 2.866 2.424 4.4944 -1.6693 -3.6693 4.0332 3.0626 -3.6693 4.9467 5.7557 3.8252 3.1671 2.8307 6.6693 2.3307 1.3307 0.8307 0.8307 3.8716 -0.6693 -0.1693 -0.1693 4.7852 3.7671 -2.1693 5.5942 4.5761 -3.1693 5.4897 -4.6693 -5.1693 -5.1693 -6.1693 -6.1693 -6.6693 4.6 5.3927 6.1024 5.3097 6.4171 7.2357 6.9214 2.6407 1.1407 1.1407 -0.4793 -0.4793 4.85 3.2007 -1.5867 -2.2769 6.1606 4.5113 5.9912 -3.3593 -4.8593 -4.8593 -6.4793 -6.4793 -7.2893 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 25 26 29 29 30 31 32 33 16 17 20 21 22 23 20 21 25 26 28 28 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 748 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003060C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(4-oxo-2-phenylimino-3-propyl-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(4-oxo-2-phenylimino-3-propyl-5-thiazolidinylidene)methyl]phenoxy]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>Z</I>)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(4-oxidanylidene-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(4-keto-2-phenylimino-3-propyl-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H25N3O3S/c1-2-17-30-26(32)24(34-27(30)29-22-11-7-4-8-12-22)18-20-13-15-23(16-14-20)33-19-25(31)28-21-9-5-3-6-10-21/h3-16,18H,2,17,19H2,1H3,(H,28,31)/b24-18-,29-27? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CTOJZIGBOOLHTB-OOBWJGTRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1C(=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 2021.05.07 CCCN1C(=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 2021.05.07 96.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.16166284 34 0 0 0 1 1 0 0 1 -1