11839291 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 16 16 17 17 18 20 20 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 21 33 52 33 10 11 16 14 15 19 21 23 42 13 17 20 22 13 15 34 21 35 36 18 37 18 38 39 24 40 26 41 25 28 27 33 29 30 27 43 44 31 45 32 46 47 48 49 32 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 12 1 15 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 6.7038 10.9942 9.6851 10.6851 6.8729 9.3191 4.8025 11.0512 3.4013 9.3191 3.989 11.0512 10.1851 2.4067 3.5823 4.9836 2 2.5878 8.4531 8.2962 4.6077 5.2525 11.5838 9.3207 11.0496 8.7822 11.5881 3.4436 11.5881 10.1851 2.0423 3.9467 4.9188 5.6002 5.0484 1.3834 2.3356 7.9162 1.3628 -0.7532 2.7477 2.8535 -4.5796 -3.0796 -0.5796 1.0264 2.149 0.0082 -1.5796 0.3683 -0.3009 1.1309 0.1604 0.0082 0.9592 0.9592 1.7695 -2.0796 2.0445 -2.0796 3.0625 -3.0796 3.8716 -3.0796 -3.5796 3.1671 4.7851 3.767 4.0806 4.8896 -3.5796 -0.9073 0.9809 0.5124 -0.1834 1.4608 1.4608 -1.7696 -1.7696 1.6474 -3.3896 -4.1996 2.6655 5.2867 3.1504 3.7022 4.3836 4.1454 5.456 -4.8896 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 16 17 20 22 23 23 24 25 26 28 29 31 10 16 17 20 22 18 18 24 26 25 28 27 29 27 31 32 32 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 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100800000C08C1DE043EC893CC1208A80335F75C0082802075023008D821B86CD80866F2C095B194710864D621C8D987BCC8208E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(Z)-[3-[2-(2-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-(2-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-(2-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-(2-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-[(2-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-(o-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/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)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 RATSDBSYQJWTGX-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=C1NC(=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=C1NC(=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