9595043 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 52 53 54 55 56 57 58 59 60 61 62 63 64 16 8 8 8 8 8 7 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 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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 18 19 20 20 21 21 21 22 23 23 23 24 25 26 26 27 27 28 29 30 30 31 33 33 33 34 35 35 35 36 36 36 37 37 37 17 24 20 35 22 36 32 38 64 38 14 17 43 12 17 10 32 58 34 12 15 16 24 18 19 32 26 27 18 39 19 40 41 42 22 25 25 30 34 31 28 29 33 44 45 28 46 29 47 48 49 31 50 51 53 54 55 52 37 56 57 38 59 60 61 62 63 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 -1 9 34 21 52 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 52 53 54 55 56 57 58 59 60 61 62 63 64 14.5119 6.8671 5.135 8.5991 2.5369 3.403 14.4187 13.0338 9.4651 8.5991 12.0632 12.9292 10.3312 15.4132 11.1972 12.0632 14.0119 10.3312 11.1972 6.8671 7.7331 6.001 17.4022 13.8428 7.7331 16.001 15.8199 16.9955 16.8144 6.8671 6.001 9.4651 18.3967 8.5991 7.7331 4.269 7.7331 3.403 11.1972 12.6002 9.7942 11.1972 14.0542 13.9717 8.27 15.7488 15.4555 17.3599 17.0666 6.8671 5.4641 9.136 18.3319 19.0133 18.4615 7.9451 8.3437 10.0021 3.8705 4.6675 8.3531 7.7331 7.1131 2 -3.2171 4.6193 3.6193 -1.3807 3.1193 4.6193 -4.9967 -3.8752 0.1193 0.6193 -2.3807 -2.8807 -1.3807 -5.1012 -2.8807 -1.3807 -4.0831 -2.3807 -0.8807 3.6193 2.1193 3.1193 -5.3103 -2.474 3.1193 -4.2922 -6.0148 -4.3967 -6.1193 1.6193 2.1193 -0.8807 -5.4148 1.6193 5.1193 3.1193 6.1193 3.6193 -3.5007 -1.0707 -2.6907 -0.2607 -5.4983 -1.8675 3.4293 -3.7258 -6.5164 -3.8951 -6.6857 0.9993 1.8093 1.9293 -6.0314 -5.4796 -4.7982 4.5367 5.227 0.4293 2.6443 2.6443 6.1193 6.7393 6.1193 3.4293 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 12 13 13 14 14 15 16 20 20 21 21 22 23 23 26 27 30 17 24 12 17 15 16 24 18 19 26 27 18 19 22 25 25 30 31 28 29 28 29 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004000000000000000000000000001600000003060C000000000000001D400001E04180800000C0CE5DE06B3DF92EA1608AC0335F37C0292F8A9652A391B883576ECD88D26B2E4BD9F86392AECD8134BE9A798C8D08E6800010000004000D000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(E)-[[4-[2-(4-methylanilino)thiazol-4-yl]benzoyl]hydrazono]methyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(E)-[[[4-[2-(4-methylanilino)-4-thiazolyl]phenyl]-oxomethyl]hydrazinylidene]methyl]phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(<I>E</I>)-[[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(E)-[[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(E)-[[4-[2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl]phenyl]carbonylhydrazinylidene]methyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethoxy-4-[(E)-[[4-[2-(p-toluidino)thiazol-4-yl]benzoyl]hydrazono]methyl]phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H26N4O5S/c1-3-36-25-14-19(6-13-24(25)37-16-26(33)34)15-29-32-27(35)21-9-7-20(8-10-21)23-17-38-28(31-23)30-22-11-4-18(2)5-12-22/h4-15,17H,3,16H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)/b29-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VBJGTPSNFOGRFY-WKULSOCRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.16239112 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26N4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)C=NNC(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=C(C=C4)C)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=C(C=C4)C)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.16239112 38 0 0 0 1 1 0 0 1 -1