About (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349595) has the molecular formula C24H16Br2ClNO3S2
and a molecular weight of 625.79 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 126349595 |
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| Molecular Formula | C24H16Br2ClNO3S2 |
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| Molecular Weight | 625.79 g/mol |
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| Exact Mass | 622.86 |
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| IUPAC Name | (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1 |
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| InChI | InChI=1S/C24H16Br2ClNO3S2/c1-30-20-10-15(9-18(26)22(20)31-13-14-5-3-2-4-6-14)11-21-23(29)28(24(32)33-21)16-7-8-17(25)19(27)12-16/h2-12H,13H2,1H3/b21-11+ |
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| InChIKey | HMDUQDUPZWJSRI-SRZZPIQSSA-N |
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| XLogP | 7.86 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.79 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349595) is (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HMDUQDUPZWJSRI-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16Br2ClNO3S2/c1-30-20-10-15(9-18(26)22(20)31-13-14-5-3-2-4-6-14)11-21-23(29)28(24(32)33-21)16-7-8-17(25)19(27)12-16/h2-12H,13H2,1H3/b21-11+.
What are the key properties of (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 625.79 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).