51342417 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 33 33 33 9 12 11 21 30 33 8 9 11 9 15 21 24 46 10 34 35 13 14 12 16 18 36 19 37 17 38 39 21 40 22 23 20 41 20 42 43 25 44 26 45 28 29 27 47 27 48 51 31 49 32 50 31 32 52 53 54 55 56 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 12 1 11 16 40 21 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 5.7195 4.5981 2.866 6.1808 6.0875 2.866 7.1753 5.6808 7.7631 5.5116 4.5981 8.7576 7.3563 5.4997 3.732 5.9064 9.3454 7.9441 8.9386 3.732 6.901 5.3187 2.866 7.3077 5.7254 6.7199 3.732 2 2.866 3.732 2 2 7.0044 7.7325 9.0098 6.7397 4.9857 5.069 3.1951 9.962 7.6919 9.3031 7.2654 4.702 2.3291 7.9243 5.361 4.269 1.4631 6.9721 4.269 1.4631 1.69 1.4631 2.31 1.4117 -0.9677 -1.5828 -5.5828 0.7536 2.5332 -1.5828 0.6491 1.6196 1.4581 0.0104 0.4172 1.3536 2.3716 3.3422 -0.0828 4.2557 2.1626 3.1806 3.0761 -1.0828 4.3602 5.0647 -2.5828 5.2738 5.9783 6.0828 -3.0828 -3.0828 -4.5828 -4.0828 -4.0828 -6.0828 0.0531 0.3773 0.7872 2.4364 3.6889 2.8962 0.2272 2.0978 3.747 3.5777 3.8587 4.9999 -1.2728 5.3386 6.4799 -2.7728 -2.7728 6.6492 -4.3928 -4.3928 -5.5459 -6.3928 -6.6198 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 14 17 17 18 19 22 23 24 24 25 26 28 29 30 30 13 14 18 19 22 23 20 20 25 26 28 29 27 27 31 32 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003060C0000000000000015000001E04100000000C0CC1D80633C683C00408A802255274008218016122100988000E6CC80C2622C4B99B84302864D611C8E987B0C0000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(3-benzyl-2-benzylimino-4-oxo-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-N-(4-methoxyphenyl)-2-[4-oxo-3-(phenylmethyl)-2-(phenylmethyl)imino-5-thiazolidinylidene]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-<I>N</I>-(4-methoxyphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-N-(4-methoxyphenyl)-2-[4-oxidanylidene-3-(phenylmethyl)-2-(phenylmethyl)imino-1,3-thiazolidin-5-ylidene]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(3-benzyl-2-benzylimino-4-keto-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H23N3O3S/c1-32-22-14-12-21(13-15-22)28-24(30)16-23-25(31)29(18-20-10-6-3-7-11-20)26(33-23)27-17-19-8-4-2-5-9-19/h2-16H,17-18H2,1H3,(H,28,30)/b23-16+,27-26? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QTVMZKRLOJBNAV-GQUXDKRHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C=C2C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)/C=C/2\C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=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 2021.05.07 457.14601278 33 0 0 0 1 1 0 0 1 -1