40989389 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 9 8 8 8 8 7 7 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 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 25 25 26 26 27 27 28 28 29 29 14 15 30 12 14 18 23 24 9 12 14 24 25 47 10 11 31 13 32 33 34 35 36 15 37 38 39 16 17 40 18 19 20 21 41 22 42 22 43 44 24 45 46 26 27 28 48 29 49 30 50 30 51 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 7 11 10 31 2 1 15 1 12 16 40 17 2 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 10.7648 2 11.7817 12.1497 8.0622 6.3301 12.2429 5.4641 13.2375 13.8252 13.6442 11.5738 14.8198 11.7429 10.6603 9.7942 9.7942 8.9282 10.6603 8.9282 10.6603 9.7942 7.1962 6.3301 4.5981 3.732 4.5981 2.866 3.732 2.866 12.873 13.9961 13.268 13.0778 13.8964 14.2106 14.755 15.4364 14.8846 9.2573 11.1972 8.3913 11.1972 9.7942 6.7976 7.5947 5.4641 3.732 5.135 2.3291 3.732 1.6865 0.692 -0.6929 2.808 -0.808 0.192 1.0284 -1.308 0.9239 1.7329 0.0103 0.2853 1.6284 1.8944 0.692 0.192 -0.808 -1.308 -1.308 -2.308 -2.308 -2.808 -1.308 -0.808 -0.808 -1.308 0.192 -0.808 0.692 0.192 0.4223 2.3289 2.0047 -0.2418 -0.5561 0.2625 1.0118 1.5636 2.245 0.502 -0.998 -2.618 -2.618 -3.428 -1.7829 -1.7829 -1.928 -1.928 0.502 -1.118 1.312 6 8 8 8 8 8 8 8 8 8 8 8 8 9 17 17 18 19 20 21 25 25 26 27 28 29 11 18 19 20 21 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900400000000000000000000000000160000000306000000000000000014000001F04100000000C2CE1D80E32C683C004088802255250028208006122100888004E6CC80E2622C4B19F873828E4D631D8E98790C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-fluorophenyl)-2-[2-[(E)-[3-[(1S)-1-methylpropyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(<I>E</I>)-[3-[(2<I>S</I>)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-<I>N</I>-(4-fluorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-[2,4-diketo-3-[(1S)-1-methylpropyl]thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21FN2O4S/c1-3-14(2)25-21(27)19(30-22(25)28)12-15-6-4-5-7-18(15)29-13-20(26)24-17-10-8-16(23)9-11-17/h4-12,14H,3,13H2,1-2H3,(H,24,26)/b19-12+/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFIMLZRVJLRYTD-BXUJETTOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.12060649 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21FN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N1C(=O)C(=CC2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)SC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)N1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)/SC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.12060649 30 1 1 0 1 1 0 0 1 -1