46498792 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 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 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 4 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 31 9 10 8 21 29 6 8 9 9 19 7 32 33 12 13 10 11 14 34 15 35 16 36 17 18 20 37 20 38 22 39 23 40 24 25 41 22 23 42 43 26 44 27 45 28 46 28 47 48 30 49 50 31 51 52 53 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 10 1 8 11 14 34 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 5.5116 3.9595 3.732 5.6808 7.1753 6.0875 7.082 4.7026 6.1808 4.5981 3.732 7.4888 7.6698 3.732 8.4833 8.6643 2.866 4.5981 7.582 9.071 3.732 2.866 4.5981 6.9942 8.5765 7.401 8.9833 8.3955 2.866 2.866 2 6.1307 5.4859 3.1951 7.1243 7.4176 8.7354 9.0287 2.3291 5.135 9.6877 2.3291 5.135 6.3776 8.941 7.0365 9.5999 8.6477 2.654 2.2554 3.403 1.4631 2 1.224 3.2944 -2.8693 2.8331 1.8626 3.7467 3.8512 2.6252 1.9671 1.6307 1.1307 4.7648 3.0422 0.1307 4.8693 3.1467 -0.3693 -0.3693 0.949 4.0603 -1.8693 -1.3693 -1.3693 0.14 0.8445 -0.7735 -0.069 -0.878 -3.3693 -4.3693 -4.8693 4.3652 3.8967 1.4407 5.2664 2.4758 5.4357 2.6451 -0.0593 -0.0593 4.1251 -1.6793 -1.6793 0.2048 1.3461 -1.2751 -0.1338 -1.4444 -2.7867 -3.477 -4.6793 -4.5593 -5.4893 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 13 14 14 15 16 17 18 19 19 21 21 24 25 26 27 12 13 15 16 17 18 20 20 22 23 24 25 22 23 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 669 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C0000000000000015000001E04000000000C0CE1D80631C683000408A802255274008218016022100988000E6CC80C262284B99B863828E4C61188E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(4-allyloxyphenyl)methylene]-3-benzyl-2-phenylimino-thiazolidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-phenylimino-3-(phenylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-4-thiazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-3-benzyl-2-phenylimino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-benzyl-2-phenylimino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-phenylimino-3-(phenylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(4-allyloxybenzylidene)-3-benzyl-2-phenylimino-thiazolidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22N2O2S/c1-2-17-30-23-15-13-20(14-16-23)18-24-25(29)28(19-21-9-5-3-6-10-21)26(31-24)27-22-11-7-4-8-12-22/h2-16,18H,1,17,19H2/b24-18-,27-26? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPFXDCQCLKYLTJ-MMKHHPBPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.14019912 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H22N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCOC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.14019912 31 0 0 0 1 1 0 0 1 -1