18850703 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 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 1 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 15 16 16 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 29 13 16 14 17 28 29 8 9 12 10 11 13 13 17 10 30 31 11 32 33 34 35 36 37 14 15 19 20 38 17 18 22 23 21 39 21 40 41 24 25 42 43 44 26 45 27 46 28 47 28 48 49 50 51 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 16 1 17 18 22 23 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 6.8446 5.9216 8.7414 2.5878 7.6537 7.6537 8.4627 6.7876 8.5197 6.7876 8.5197 7.6537 7.6537 6.7876 8.5197 7.1537 8.1537 6.5659 6.7876 8.5197 7.6537 5.5714 6.9726 5.1646 4.9836 4.1701 3.989 3.5823 2 6.5756 6.1771 9.1303 8.7317 6.1771 6.5756 8.7317 9.1303 9.0566 6.2507 9.0566 7.6537 6.4062 7.2248 7.539 5.529 5.2357 3.9179 3.6246 1.4984 1.6356 2.5016 -1.9571 2.6307 -3.7172 -3.299 1.6307 -0.3693 -1.9571 1.1307 1.1307 0.1307 0.1307 2.6307 -1.3693 3.1307 3.1307 -2.9081 -2.9081 -3.7172 4.1307 4.1307 4.6307 -3.6126 -4.6307 -2.6991 -4.4216 -2.5946 -4.3171 -3.4036 -4.1081 1.7133 1.023 1.023 1.7133 0.2384 -0.4519 -0.4519 0.2384 2.8207 4.4407 4.4407 5.2507 -4.8829 -5.1971 -4.3785 -2.1975 -4.988 -2.0282 -4.8187 -3.7436 -4.6096 -4.4725 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 19 20 22 22 24 25 26 27 14 15 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000001000000003C6080000000000000014000001F04000000000C0CC1D80E33C683000408A802255274008218016122100988000E6CC80C6622C4B99B94302864C011C8E90790C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[1-(4-methoxyphenyl)ethylidene]thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-[4-(2-fluorophenyl)-1-piperazinyl]-5-[1-(4-methoxyphenyl)ethylidene]-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[1-(4-methoxyphenyl)ethylidene]-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[1-(4-methoxyphenyl)ethylidene]-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[1-(4-methoxyphenyl)ethylidene]-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-[4-(2-fluorophenyl)piperazino]-5-[1-(4-methoxyphenyl)ethylidene]-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22FN3O2S/c1-15(16-7-9-17(28-2)10-8-16)20-21(27)24-22(29-20)26-13-11-25(12-14-26)19-6-4-3-5-18(19)23/h3-10H,11-14H2,1-2H3/b20-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQLFKJHIUOEUDD-HKWRFOASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.14167629 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22FN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C1C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C/1\C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)/C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.14167629 29 0 0 0 1 1 0 0 1 -1