40988975 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 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 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 21 23 23 24 24 25 25 25 26 27 27 28 29 29 29 30 30 31 31 32 33 33 33 12 22 15 20 22 34 55 34 10 13 17 11 15 22 16 20 41 14 18 20 35 36 14 15 23 24 37 19 27 21 38 21 39 26 29 40 30 42 31 43 26 28 33 44 28 45 46 47 48 49 32 50 32 51 34 52 53 54 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 12 1 15 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 55 7.9675 6.4781 5.5714 6.846 11.2322 9.5002 10.3662 6.3848 3.989 9.5572 5.3903 7.863 10.3662 8.6061 6.8848 3.5823 11.1752 9.8662 2.5878 4.9836 10.8662 7.054 9.5002 11.2322 2.7688 2.181 4.1701 3.7634 2 9.5002 11.2322 10.3662 2.3621 10.3662 4.7887 5.4336 8.4772 11.7649 9.5018 11.2306 3.6246 8.9632 11.7692 1.5644 4.7867 4.1278 1.4984 1.6356 2.5016 8.9632 11.7692 2.9285 2.1099 1.7957 11.2322 1.311 -0.805 2.8017 2.6959 -5.1314 -5.1314 -0.6314 0.9746 2.0972 -0.0436 1.0791 0.3165 -1.6314 -0.3526 0.1086 3.0108 -0.0436 0.9074 3.1153 1.9927 0.9074 1.7178 -2.1314 -2.1314 4.8379 4.0288 3.8198 4.7333 2.3063 -3.1314 -3.1314 -3.6314 5.7514 -4.6314 0.9292 0.4607 -0.9591 -0.2352 1.409 1.409 1.5956 -1.8214 -1.8214 4.0936 3.755 5.2349 2.6707 1.8047 1.9418 -3.4414 -3.4414 6.0036 6.3178 5.4992 -5.7514 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 12 13 13 16 16 17 18 19 23 24 25 25 27 30 31 10 17 18 14 23 24 19 27 21 21 26 30 31 26 28 28 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 854 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100800000C08C1DE043EC893CC1208A80335F75C0082802075023008D821B86CD80866F2C095B194710864D621C8D98798D9639E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-[(2,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(2,4-dimethylanilino)-2-keto-ethyl]-2,4-diketo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21N3O5S/c1-15-5-10-20(16(2)12-15)26-22(29)14-28-23(30)21(34-25(28)33)13-19-4-3-11-27(19)18-8-6-17(7-9-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUKHQAWRPMYXME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.12019195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.5 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)C 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)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.12019195 34 0 0 0 1 0 1 0 1 -1