40990884 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 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 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 12 12 13 14 14 14 16 16 17 17 18 20 20 21 21 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 31 32 32 32 12 19 15 19 22 33 33 10 11 16 14 15 19 22 23 42 13 17 20 21 13 15 34 22 35 36 18 37 18 38 39 24 40 25 41 27 28 26 43 26 44 33 30 45 31 46 30 31 32 47 48 49 50 51 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 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 1 12 1 15 13 10 34 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 7.7864 6.297 6.665 5.3903 11.0512 9.3191 10.1851 6.2038 3.808 9.3761 10.1851 7.6819 8.4251 5.2092 6.7038 10.9942 9.6851 10.6851 6.8729 9.3191 11.0512 4.8025 3.4013 9.3191 11.0512 10.1851 3.989 2.4067 2.5878 3.5823 2 2.181 10.1851 8.2962 4.6077 5.2525 11.5838 9.3207 11.0496 8.7822 11.5881 3.4436 8.7822 11.5881 4.6056 2.0423 3.9467 1.3834 2.7474 1.9289 1.6146 1.001 -1.115 2.3859 2.4917 -5.4414 -5.4414 -0.9414 0.6646 1.7872 -0.3536 -1.9414 0.0065 -0.6626 0.7691 -0.2014 -0.3536 0.5974 0.5974 1.4078 -2.4414 -2.4414 1.6827 2.7008 -3.4414 -3.4414 -3.9414 3.5098 2.8053 4.5278 4.4233 3.7188 5.4414 -4.9414 -1.2691 0.6192 0.1507 -0.5452 1.099 1.099 -2.1314 -2.1314 1.2856 -3.7514 -3.7514 3.445 2.3037 4.9249 3.7836 5.6936 6.0078 5.1892 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 12 16 17 20 21 23 23 24 25 27 28 29 29 10 16 17 20 21 13 18 18 24 25 27 28 26 26 30 31 30 31 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 809 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 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100000000C08C1DE043EC893CC1008A80335F75C0082802075023008D821B86CD80866F2C095B194310864D621C8C98798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(4-methylanilino)-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-(4-methylanilino)-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-(4-methylanilino)-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-(4-methylanilino)-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-[(4-methylphenyl)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-[[2,4-diketo-3-[2-keto-2-(p-toluidino)ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19N3O5S/c1-15-4-8-17(9-5-15)25-21(28)14-27-22(29)20(33-24(27)32)13-19-3-2-12-26(19)18-10-6-16(7-11-18)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIPFUVFCDWELBT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.09671686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18N3O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)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=CC=C(C=C1)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 2021.05.07 460.09671686 33 0 0 0 1 0 1 0 1 -1