About 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 44597542) has the molecular formula C23H16BrNO4S2
and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
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| PubChem CID | 44597542 |
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| Molecular Formula | C23H16BrNO4S2 |
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| Molecular Weight | 514.42 g/mol |
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| Exact Mass | 512.97 |
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| IUPAC Name | 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
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| SMILES | O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Br |
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| InChI | InChI=1S/C23H16BrNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b20-13- |
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| InChIKey | CYIXRBRHRUILIJ-MOSHPQCFSA-N |
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| XLogP | 5.85 |
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| TPSA | 70.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.42 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 44597542) is 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Br.
What is the InChIKey of 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is CYIXRBRHRUILIJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16BrNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b20-13-.
What are the key properties of 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 514.42 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 44597542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).