1201125 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 16 16 8 8 8 8 7 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 13 13 14 14 16 16 17 17 18 18 19 19 21 21 21 11 12 12 10 20 21 15 31 15 8 10 12 9 22 23 15 24 25 11 13 14 26 16 17 18 27 19 28 20 29 20 30 32 33 34 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 1 10 13 26 14 2 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 3.8366 5.2215 4.8535 2.866 8.4793 8.2983 5.3147 6.3092 6.897 4.6456 3.732 4.8147 2.866 2.866 7.8916 3.732 2 3.732 2 2.866 2 6.1384 6.8665 7.0679 6.3398 2.3291 4.269 1.4631 4.269 1.4631 9.0959 1.69 1.4631 2.31 2.4365 3.558 0.0571 -3.058 3.1874 1.4648 1.7784 1.6739 2.4829 1.0353 1.442 2.6444 0.942 -0.058 2.3784 -0.558 -0.558 -1.558 -1.558 -2.058 -3.558 1.0779 1.4021 3.0789 2.7547 1.252 -0.248 -0.248 -1.868 -1.868 3.1226 -3.021 -3.868 -4.0949 8 8 8 8 8 8 14 14 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0723800600000000000000000000000000160000000300000000000000000010000001E04000800000C04C1D806320E830006088C0221D218008208006020180888010E08C80C262A84311A84702026C61188A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5E)-5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5<I>E</I>)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5E)-4-keto-5-p-anisylidene-2-thioxo-thiazolidin-3-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13NO4S2/c1-19-10-4-2-9(3-5-10)8-11-13(18)15(14(20)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBFAZZXBOAKXHR-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.02860024 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13NO4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.02860024 21 0 0 0 1 1 0 0 1 -1