About 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 6516664) has the molecular formula C19H16BrNO4S2
and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
Molecular Properties
| Compound Name | 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid |
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| PubChem CID | 6516664 |
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| Molecular Formula | C19H16BrNO4S2 |
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| Molecular Weight | 466.38 g/mol |
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| Exact Mass | 464.97 |
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| IUPAC Name | 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid |
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| SMILES | CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S |
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| InChI | InChI=1S/C19H16BrNO4S2/c1-2-3-14(18(23)24)21-17(22)16(27-19(21)26)10-13-8-9-15(25-13)11-4-6-12(20)7-5-11/h4-10,14H,2-3H2,1H3,(H,23,24)/b16-10- |
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| InChIKey | ODMAKYGGRUSZPS-YBEGLDIGSA-N |
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| XLogP | 5.16 |
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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 | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.38 |
| LogP ≤ 5 | 5.16 |
| 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': '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 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 6516664) is 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is ODMAKYGGRUSZPS-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16BrNO4S2/c1-2-3-14(18(23)24)21-17(22)16(27-19(21)26)10-13-8-9-15(25-13)11-4-6-12(20)7-5-11/h4-10,14H,2-3H2,1H3,(H,23,24)/b16-10-.
What are the key properties of 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 466.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 6516664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).