41271325 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 13 13 14 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 32 12 19 15 19 20 33 33 10 11 16 13 15 19 20 23 42 14 17 21 22 14 15 20 34 35 36 18 37 18 38 39 25 40 26 41 24 28 29 30 27 43 27 44 33 31 45 32 46 47 48 49 32 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 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 1 15 14 10 36 1 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 5.2092 8.4251 6.7038 10.9942 9.6851 10.6851 6.8729 4.8025 9.3191 11.0512 3.4013 3.989 9.3191 11.0512 10.1851 2.4067 3.5823 4.9836 2 2.5878 10.1851 4.6077 5.2525 8.2962 11.5838 9.3207 11.0496 8.7822 11.5881 3.4436 8.7822 11.5881 2.0423 3.9467 4.9188 5.6002 5.0484 1.3834 2.3356 1.4578 -0.6582 2.8427 2.9485 -4.9846 -4.9846 -0.4846 1.1214 2.244 0.1032 -1.4846 0.4633 1.2259 -0.2059 0.2554 0.1032 1.0542 1.0542 1.8645 2.1395 -1.9846 -1.9846 3.1575 3.9666 -2.9846 -2.9846 -3.4846 3.2621 4.8801 3.862 4.1756 4.9846 -4.4846 1.0759 0.6074 -0.8123 -0.0884 1.5558 1.5558 -1.6746 -1.6746 1.7424 -3.2946 -3.2946 2.7605 5.3817 3.2454 3.7972 4.4786 4.2404 5.551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 16 17 21 22 23 23 24 25 26 28 29 31 10 16 17 21 22 18 18 25 26 24 28 29 27 27 31 32 32 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 817 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 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100000000C08C1DE043EC893CC1008A80335F75C0082802075023008D821B86CD80866F2C095B194310864D621C8C98798D9239E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(Z)-[3-[2-(2-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-[(Z)-[3-[2-(2-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-[(<I>Z</I>)-[3-[2-(2-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-[(Z)-[3-[2-(2-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-[(Z)-[3-[2-[(2-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-[(Z)-[2,4-diketo-3-[2-keto-2-(o-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/c1-15-5-2-3-7-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-6-4-12-26(18)17-10-8-16(9-11-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/p-1/b20-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEJZXINMLSTCJF-MOSHPQCFSA-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=CC=C1NC(=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=CC=C1NC(=O)CN2C(=O)/C(=C/C3=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 1 0 0 1 -1