40990882 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 19 21 21 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 31 31 32 32 33 13 22 16 20 22 34 34 10 15 21 11 16 22 12 20 40 14 19 20 35 36 17 18 14 16 37 26 27 24 28 25 29 23 38 23 39 41 30 42 30 43 31 44 32 45 46 47 48 49 50 51 52 33 53 33 54 34 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 13 1 16 14 10 37 3 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 6.5468 6.5856 5.4641 4.8255 12.9747 11.5735 9.6291 5.4641 3.732 8.6291 4.5981 3.732 7.0468 8.0413 10.2169 6.3776 4.5981 2.866 8.3201 4.5981 9.9381 5.5686 9.1291 4.5981 2.866 9.8101 11.2114 5.4641 2 3.732 10.3979 11.7992 11.3924 11.9802 4.386 3.9875 8.2935 7.7304 10.5278 3.1951 9.1291 5.135 2.3291 9.1935 11.4636 5.7741 6.001 5.1541 2.31 1.4631 1.69 3.732 10.1457 12.4158 2.4126 -0.1748 -0.7899 2.8738 -0.8805 -1.8986 2.251 1.2101 -0.7899 2.251 0.7101 -1.7899 1.5465 1.442 1.442 0.8034 -2.2899 -2.2899 3.2021 -0.2899 3.2021 2.2046 3.7899 -3.2899 -3.2899 0.5285 1.5465 -1.7899 -1.7899 -3.7899 -0.2806 0.7375 -0.176 -0.985 1.2927 0.6025 0.8756 3.3937 3.3937 -0.4799 4.4099 -3.5999 -3.5999 0.4637 2.1129 -2.3268 -1.4799 -1.2529 -1.2529 -1.4799 -2.3268 -4.4099 -0.847 0.8023 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 12 12 13 15 15 17 18 19 21 24 25 26 27 31 32 10 21 19 17 18 14 26 27 24 25 23 23 30 30 31 32 33 33 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 838 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100000000C08C1DE043EC893CC1008A80335F75C0082802075023008D821B86CD80866F2C095B194310864D621C8C98798D9639E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,6-dimethylanilino)-2-keto-ethyl]-2,4-diketo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21N3O5S/c1-15-5-3-6-16(2)22(15)26-21(29)14-28-23(30)20(34-25(28)33)13-19-7-4-12-27(19)18-10-8-17(9-11-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COEXWVQAFOXYRW-UHFFFAOYSA-M 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 2021.05.07 474.11236692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20N3O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)[O-])SC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)[O-])SC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.11236692 34 0 0 0 1 0 1 0 1 -1