46499303 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 17 17 17 18 18 18 19 20 20 21 21 22 24 25 25 26 26 27 27 27 28 28 29 29 31 31 31 30 11 16 14 18 15 27 13 23 51 23 13 16 10 16 40 24 12 13 32 23 33 34 15 21 19 19 22 24 20 35 36 37 25 26 22 38 39 41 28 42 29 43 31 44 45 30 46 30 47 48 49 50 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 12 13 32 3 1 10 -1 9 24 17 41 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 2 11.4693 6.3301 8.0622 9.5725 13.3303 13.1493 9.8512 10.6603 9.7942 11.1603 11.748 10.1603 7.1962 8.0622 10.6603 8.9282 5.4641 8.9282 4.5981 7.1962 8.0622 12.7426 9.7942 3.732 4.5981 8.9282 2.866 3.732 2.866 8.9282 11.7726 11.1908 11.9189 5.0656 5.8626 9.4651 6.6592 8.0622 11.1972 10.3312 3.732 5.135 9.1403 9.5388 2.3291 3.732 9.5482 8.9282 8.3082 13.9469 4.0262 -2.5616 2.5262 3.5262 -4.3217 -5.0262 -3.3036 -2.5616 -0.9738 -0.4738 -3.5127 -4.3217 -3.5127 2.0262 2.5262 -1.9738 1.0262 2.0262 2.0262 2.5262 1.0262 0.5262 -4.2172 0.5262 2.0262 3.5262 4.0262 2.5262 4.0262 3.5262 5.0262 -3.4157 -4.5935 -4.9177 1.5512 1.5512 2.3362 0.7162 -0.0938 -0.6638 0.8362 1.4062 3.8362 3.4436 4.1338 2.2162 4.6462 5.0262 5.6462 5.0262 -4.9614 3 8 8 8 8 8 8 8 8 8 8 8 8 11 14 14 15 17 17 20 20 21 25 26 28 29 12 15 21 19 19 22 25 26 22 28 29 30 30 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 684 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000100000000306000000000000000014000001E06180800000C06E5D826B30E82620608A80231F33C00121801602510088801268A980D26B2A5B31A827822A4C8110AA807A7C0300E24000100000040004800020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]hydrazino]-4-oxo-thiazol-5-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2<I>E</I>)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylidene]hydrazinyl]-4-oxidanylidene-1,3-thiazol-5-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(N'E)-N'-[4-(4-chlorobenzyl)oxy-3-ethoxy-benzylidene]hydrazino]-4-keto-2-thiazolin-5-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20ClN3O5S/c1-2-29-17-9-14(5-8-16(17)30-12-13-3-6-15(22)7-4-13)11-23-25-21-24-20(28)18(31-21)10-19(26)27/h3-9,11,18H,2,10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCUOYMPIZXYQBA-FOKLQQMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.0812196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=NNC2=NC(=O)C(S2)CC(=O)O)OCC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=N/NC2=NC(=O)C(S2)CC(=O)O)OCC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.0812196 31 1 0 1 1 1 0 0 1 -1