C115H82Br3Cl4FN10O17S8 — CID 162118079
2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 162118079) has the molecular formula C115H82Br3Cl4FN10O17S8 and a molecular weight of 2533.03 g/mol. Its IUPAC name is 2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid.
| Compound Name | 2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid |
|---|---|
| PubChem CID | 162118079 |
| Molecular Formula | C115H82Br3Cl4FN10O17S8 |
| Molecular Weight | 2533.03 g/mol |
| Exact Mass | 2525.99 |
| IUPAC Name | 2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid |
| SMILES | O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)NC1=S.O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)s2)NC1=S.O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)NC1=S.O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)s2)NC1=S.O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)s2)NC1=S |
| InChI | InChI=1S/C23H16BrClN2O4S.C23H16BrClN2O3S2.C23H17BrN2O4S.C23H16Cl2N2O3S2.C23H17FN2O3S2/c24-16-8-6-14(11-17(16)25)20-9-7-15(31-20)12-18-21(28)27(23(32)26-18)19(22(29)30)10-13-4-2-1-3-5-13;24-16-8-6-14(11-17(16)25)20-9-7-15(32-20)12-18-21(28)27(23(31)26-18)19(22(29)30)10-13-4-2-1-3-5-13;24-16-8-6-15(7-9-16)20-11-10-17(30-20)13-18-21(27)26(23(31)25-18)19(22(28)29)12-14-4-2-1-3-5-14;24-16-8-6-14(11-17(16)25)20-9-7-15(32-20)12-18-21(28)27(23(31)26-18)19(22(29)30)10-13-4-2-1-3-5-13;24-16-8-6-15(7-9-16)20-11-10-17(31-20)13-18-21(27)26(23(30)25-18)19(22(28)29)12-14-4-2-1-3-5-14/h1-9,11-12,19H,10H2,(H,26,32)(H,29,30);1-9,11-12,19H,10H2,(H,26,31)(H,29,30);1-11,13,19H,12H2,(H,25,31)(H,28,29);1-9,11-12,19H,10H2,(H,26,31)(H,29,30);1-11,13,19H,12H2,(H,25,30)(H,28,29)/b2*18-12+;18-13+;18-12+;18-13+ |
| InChIKey | ZHAPDARECDAVIK-INEVPNRKSA-N |
| XLogP | 24.95 |
| TPSA | 374.48 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2533.03 |
| LogP ≤ 5 | 24.95 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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