About 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 44597435) has the molecular formula C23H17NO4S2
and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[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 | 44597435 |
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| Molecular Formula | C23H17NO4S2 |
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| Molecular Weight | 435.53 g/mol |
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| Exact Mass | 435.06 |
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| IUPAC Name | 3-[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)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1 |
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| InChI | InChI=1S/C23H17NO4S2/c25-21-20(30-23(29)24(21)12-11-15-5-2-1-3-6-15)14-18-9-10-19(28-18)16-7-4-8-17(13-16)22(26)27/h1-10,13-14H,11-12H2,(H,26,27)/b20-14- |
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| InChIKey | WAJXCRXCBWHFKY-ZHZULCJRSA-N |
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| XLogP | 5.09 |
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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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.53 |
| LogP ≤ 5 | 5.09 |
| 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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Frequently Asked Questions
What is the IUPAC name of 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 44597435) is 3-[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 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1.
What is the InChIKey of 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is WAJXCRXCBWHFKY-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H17NO4S2/c25-21-20(30-23(29)24(21)12-11-15-5-2-1-3-6-15)14-18-9-10-19(28-18)16-7-4-8-17(13-16)22(26)27/h1-10,13-14H,11-12H2,(H,26,27)/b20-14-.
What are the key properties of 3-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[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 435.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 44597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).