56339191 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 16 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 27 27 27 28 28 28 9 14 14 25 17 24 11 26 10 11 14 26 27 42 11 13 18 19 13 15 16 29 20 30 21 31 20 21 22 32 23 33 34 35 25 36 25 37 26 38 39 28 40 41 43 44 45 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 1 11 13 12 29 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 6.3776 8.0413 8.1737 4.5981 4.8255 4.5981 6.5468 2.866 5.4641 6.9535 5.5686 4.5981 4.5981 7.0468 3.732 5.4641 4.5981 7.948 6.3657 3.732 5.4641 8.3548 6.7725 3.732 7.767 3.732 2.866 2 4.0611 3.1951 6.001 8.3125 5.7491 3.1951 6.001 8.9714 6.408 3.52 3.1215 3.0781 3.4766 2.3291 1.69 1.4631 2.31 1.165 1.8036 6.4283 -2.9283 3.2353 -4.9283 2.7741 -4.9283 1.5717 3.6877 2.5662 0.0717 1.0717 1.9081 -0.4283 -0.4283 -1.9283 3.7922 4.4967 -1.4283 -1.4283 4.7058 5.4102 -3.4283 5.5148 -4.4283 -5.9283 -6.4283 1.3817 -0.1183 -0.1183 3.2906 4.4319 -1.7383 -1.7383 4.7706 5.9118 -2.8457 -3.536 -6.5109 -5.8206 -4.6183 -5.8914 -6.7383 -6.9652 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 15 16 17 17 18 19 22 23 18 19 15 16 20 21 20 21 22 23 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3100600000000000000000000000000160000000306000000000000000014000001F04100000000C0CE1D80E32C683C004088C02255250028208006122180888804E6CC80E2622C4B19F873828E4D611D8E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-ethyl-2-[4-[(<I>Z</I>)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-keto-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17FN2O3S2/c1-2-22-18(24)12-26-16-9-3-13(4-10-16)11-17-19(25)23(20(27)28-17)15-7-5-14(21)6-8-15/h3-11H,2,12H2,1H3,(H,22,24)/b17-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTICKIDLQSRFGK-BOPFTXTBSA-N 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 2021.05.07 416.06646292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17FN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.06646292 28 0 0 0 1 1 0 0 1 -1