40990887 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 16 16 17 17 18 18 19 19 19 20 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 31 31 32 33 33 33 12 22 15 21 22 34 34 10 13 16 11 15 22 18 21 42 14 17 21 35 36 14 15 25 26 37 20 38 20 39 24 27 23 24 31 40 28 33 41 29 43 30 44 28 45 46 32 50 32 51 47 48 49 34 52 53 54 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 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 7.7864 6.297 5.3903 6.665 11.0512 9.3191 10.1851 6.2038 3.808 9.3761 5.2092 7.6819 10.1851 8.4251 6.7038 10.9942 9.6851 3.4013 3.5823 10.6851 4.8025 6.8729 2.5878 3.989 9.3191 11.0512 2.4067 2 9.3191 11.0512 4.1701 10.1851 2.181 10.1851 4.6077 5.2525 8.2962 11.5838 9.3207 11.0496 4.6056 3.4436 8.7822 11.5881 2.0423 1.3834 4.6717 4.5345 3.6685 8.7822 11.5881 2.7474 1.9289 1.6146 1.001 -1.115 2.4917 2.3859 -5.4414 -5.4414 -0.9414 0.6646 1.7872 -0.3536 0.7691 0.0065 -1.9414 -0.6626 -0.2014 -0.3536 0.5974 2.7008 4.4233 0.5974 1.6827 1.4078 4.5278 3.5098 -2.4414 -2.4414 2.8053 3.7188 -3.4414 -3.4414 5.2323 -3.9414 5.4414 -4.9414 0.6192 0.1507 -1.2691 -0.5452 1.099 1.099 3.445 1.2856 -2.1314 -2.1314 2.3037 3.7836 4.8679 5.7339 5.5968 -3.7514 -3.7514 5.6936 6.0078 5.1892 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 17 18 18 19 19 23 25 26 27 29 30 10 16 17 14 25 26 20 20 24 27 23 24 28 29 30 28 32 32 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 848 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 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100000000C08C1DE043EC893CC1008A80335F75C0082802075023008D821B86CD80866F2C095B194310864D621C8C98798D9A39E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(3,4-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-(3,4-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-(3,4-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-(3,4-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-[(3,4-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-(3,4-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/c1-15-5-8-18(12-16(15)2)26-22(29)14-28-23(30)21(34-25(28)33)13-20-4-3-11-27(20)19-9-6-17(7-10-19)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 HJQXBGPSLPGUFJ-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=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=C(C=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 2021.05.07 137 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