21369724 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 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 13 16 20 19 25 28 8 9 12 10 11 13 13 19 10 30 31 11 32 33 34 35 36 37 14 15 17 38 18 39 19 21 20 40 20 41 22 42 23 24 26 43 27 44 26 27 45 46 29 47 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 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 16 1 19 21 22 42 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 7.8392 8.6482 9.736 3.5823 8.6482 8.6482 9.4572 7.7822 9.5142 7.7822 9.5142 8.6482 8.6482 7.7822 9.5142 8.1482 7.7822 9.5142 9.1482 8.6482 7.5604 6.5659 6.1591 5.9781 4.5768 5.1646 4.9836 2.9945 2 7.5701 7.1716 10.1248 9.7263 7.1716 7.5701 9.7263 10.1248 7.2452 10.0511 7.2452 10.0511 7.8126 6.5236 6.2303 4.9124 4.6191 2.8236 3.5518 2.0648 1.3834 1.9352 -2.5616 5.0262 -4.3217 -3.9036 1.0262 -0.9738 -2.5616 0.5262 0.5262 -0.4738 -0.4738 2.0262 -1.9738 2.5262 2.5262 -3.5127 3.5262 3.5262 -3.5127 4.0262 -4.3217 -4.2172 -3.3036 -5.0262 -4.0081 -3.1991 -4.9216 -4.7126 -4.6081 1.1088 0.4185 0.4185 1.1088 -0.3662 -1.0564 -1.0564 -0.3662 2.2162 2.2162 3.8362 3.8362 -4.8881 -2.802 -5.5926 -2.6327 -5.4232 -5.3086 -4.9844 -3.9915 -4.5432 -5.2247 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 17 18 22 22 23 24 25 25 14 15 17 18 20 20 23 24 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 632 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000001000000003C6080000000000000014000001F04000000000C0CE1D80E33C683000408A802255274008218016122100988000E6CC80C6622C4B99B963828E4C011C8E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(4-ethoxyphenyl)methylene]-2-[4-(4-fluorophenyl)piperazin-1-yl]thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[4-(4-fluorophenyl)-1-piperazinyl]-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-5-[(4-ethoxyphenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(4-ethoxybenzylidene)-2-[4-(4-fluorophenyl)piperazino]-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22FN3O2S/c1-2-28-19-9-3-16(4-10-19)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)18-7-5-17(23)6-8-18/h3-10,15H,2,11-14H2,1H3/b20-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RLQQXXRMLWJCOU-HKWRFOASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 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 CCOC1=CC=C(C=C1)C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)N3CCN(CC3)C4=CC=C(C=C4)F 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