11839276 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 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 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 20 20 21 21 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 33 33 33 12 19 17 19 22 32 52 32 10 11 15 14 17 19 22 24 42 13 16 20 21 13 17 34 22 35 36 18 37 18 38 39 23 40 25 41 26 32 27 29 26 43 44 28 45 30 33 31 46 31 47 48 49 50 51 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 12 1 17 13 10 34 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 52 7.7864 6.297 6.665 5.3903 8.4531 7.5871 10.1851 6.2038 3.808 9.3761 10.1851 7.6819 8.4251 5.2092 10.9942 9.6851 6.7038 10.6851 6.8729 9.3191 11.0512 4.8025 9.3191 3.4013 11.0512 10.1851 3.989 3.5823 2.4067 2.5878 2 8.4531 4.1701 8.2962 4.6077 5.2525 11.5838 9.3207 11.0496 8.7822 11.5881 3.4436 11.5881 10.1851 4.6056 2.0423 2.3356 1.3834 4.6717 4.5345 3.6685 7.9162 1.0106 -1.1054 2.3954 2.5012 -4.9319 -3.4319 -0.9319 0.6741 1.7968 -0.3441 -1.9319 0.016 -0.6531 0.7787 -0.3441 0.607 -0.1919 0.607 1.4173 -2.4319 -2.4319 1.6922 -3.4319 2.7103 -3.4319 -3.9319 3.5193 4.4328 2.8148 4.5374 3.7284 -3.9319 5.2419 -1.2596 0.6287 0.1602 -0.5357 1.1086 1.1086 -2.1219 -2.1219 1.2952 -3.7419 -4.5519 3.4545 2.3132 5.1038 3.7932 4.8774 5.7435 5.6063 -5.2419 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 15 16 20 21 23 24 24 25 27 28 29 30 10 15 16 20 21 18 18 23 25 26 27 29 26 28 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100800000C08C1DE043EC893CC1208A80335F75C0082802075023008D821B86CD80866F2C095B194710864D621C8D987BCC8208E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(Z)-[3-[2-(3-methylanilino)-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 2021.10.14 3-[2-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(<I>Z</I>)-[3-[2-(3-methylanilino)-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 2021.10.14 3-[2-[(Z)-[3-[2-(3-methylanilino)-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 2021.10.14 3-[2-[(Z)-[3-[2-[(3-methylphenyl)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 2021.10.14 3-[2-[(Z)-[2,4-diketo-3-[2-keto-2-(m-toluidino)ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19N3O5S/c1-15-5-2-7-17(11-15)25-21(28)14-27-22(29)20(33-24(27)32)13-19-9-4-10-26(19)18-8-3-6-16(12-18)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHOPVSZQHKCIQE-MOSHPQCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.10454189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H19N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O)SC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=CC(=C4)C(=O)O)/SC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.10454189 33 0 0 0 1 1 0 0 1 2