40990883 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 14 15 17 17 18 18 19 19 20 20 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 31 31 32 32 33 13 22 16 21 22 34 55 34 10 14 19 11 16 22 12 21 40 15 20 21 35 36 17 18 15 16 24 25 37 26 28 27 29 23 38 23 39 41 31 42 32 43 30 44 30 45 46 47 48 49 50 51 52 33 53 33 54 34 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 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 13 1 16 15 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 3.5823 7.863 10.3662 8.6061 6.8848 2.5878 4.1701 11.1752 9.8662 4.9836 7.054 10.8662 9.5002 11.2322 2.181 3.7634 2 5.1646 2.7688 9.5002 11.2322 10.3662 10.3662 4.7887 5.4336 8.4772 11.7649 9.5018 3.6246 11.2306 8.9632 11.7692 1.5644 4.1278 1.4984 1.6356 2.5016 5.0998 5.7812 5.2294 2.5167 8.9632 11.7692 11.2322 1.7678 -0.3482 3.2585 3.1527 -4.6746 -4.6746 -0.1746 1.4314 2.554 0.4132 1.5359 3.4675 0.7733 -1.1746 0.1041 0.5654 3.5721 4.2766 0.4132 1.3642 2.4495 2.1745 1.3642 -1.6746 -1.6746 4.4856 5.1901 2.763 4.172 5.2946 -2.6746 -2.6746 -3.1746 -4.1746 1.3859 0.9174 -0.5023 0.2216 1.8658 2.0524 1.8658 -1.3646 -1.3646 4.5504 5.6917 3.1275 2.2615 2.3986 3.5554 4.1072 4.7886 5.861 -2.9846 -2.9846 -5.2946 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 12 12 13 14 14 17 18 19 20 24 25 26 27 31 32 10 19 20 17 18 15 24 25 26 27 23 23 31 32 30 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 844 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-(2,6-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-(2,6-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-(2,6-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-(2,6-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-[(2,6-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-(2,6-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/c1-15-5-3-6-16(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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COEXWVQAFOXYRW-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=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 2021.05.07 134 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