40990879 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 21 21 22 22 24 24 25 25 26 27 27 28 28 29 29 31 31 32 32 13 20 33 18 20 23 30 49 30 11 12 16 15 18 20 23 27 44 14 17 21 22 14 18 34 23 35 36 19 37 19 38 39 24 40 25 41 26 42 26 43 30 28 29 31 45 32 46 33 47 33 48 1 1 1 2 2 2 1 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 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 1 18 14 11 34 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 5.2647 10.8701 6.7541 6.3862 7.6609 2 3.732 2.866 6.8474 9.2432 3.675 2.866 5.3692 4.6261 7.8419 2.057 3.366 6.3474 2.366 6.1783 3.732 2 8.2486 3.732 2 2.866 9.6499 9.0621 10.6444 2.866 9.4689 11.0512 10.4634 4.755 7.7987 8.4435 1.4674 3.7304 2.0016 4.269 1.4631 4.269 1.4631 9.6076 8.4455 11.0089 9.1044 11.6678 2 1.311 5.7514 -0.805 2.6959 2.8017 -5.1314 -5.1314 -0.6314 0.9746 2.0972 -0.0436 -1.6314 0.3165 -0.3526 1.0791 -0.0436 0.9074 0.1086 0.9074 1.7178 -2.1314 -2.1314 1.9927 -3.1314 -3.1314 -3.6314 3.0108 3.8198 3.1153 -4.6314 4.7333 4.0288 4.8379 -0.9591 0.4607 0.9292 -0.2352 1.409 1.409 -1.8214 -1.8214 -3.4414 -3.4414 1.5956 3.755 2.6137 5.2349 4.0936 -5.7514 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 13 16 17 21 22 24 25 27 27 28 29 31 32 11 16 17 21 22 14 19 19 24 25 26 26 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B3900400000000000000000000000000162C0000030600000000000000001D000001F04100800000C08C1DE0C3CC893CC1208A80335F75C0082802075023008D821B86CD80866F2C095B194710864D621C8D98798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[[3-[2-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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-[(4-fluorophenyl)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-(4-fluoroanilino)-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/C23H16FN3O5S/c24-15-5-7-16(8-6-15)25-20(28)13-27-21(29)19(33-23(27)32)12-18-2-1-11-26(18)17-9-3-14(4-10-17)22(30)31/h1-12H,13H2,(H,25,28)(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KKJFAXGSYKSEJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.07946996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16FN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)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 2021.05.07 465.07946996 33 0 0 0 1 0 1 0 1 -1