About (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 24756227) has the molecular formula C22H14ClN3O2S2
and a molecular weight of 451.96 g/mol. Its IUPAC name is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 24756227 |
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| Molecular Formula | C22H14ClN3O2S2 |
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| Molecular Weight | 451.96 g/mol |
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| Exact Mass | 451.02 |
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| IUPAC Name | (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1 |
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| InChI | InChI=1S/C22H14ClN3O2S2/c23-14-5-3-4-13(10-14)18-9-8-15(28-18)11-19-21(27)26(22(29)30-19)12-20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)/b19-11- |
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| InChIKey | QDUSTXCTSVDDMU-ODLFYWEKSA-N |
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| XLogP | 5.88 |
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| TPSA | 62.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 451.96 |
| LogP ≤ 5 | 5.88 |
| 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 (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 24756227) is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1.
What is the InChIKey of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QDUSTXCTSVDDMU-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H14ClN3O2S2/c23-14-5-3-4-13(10-14)18-9-8-15(28-18)11-19-21(27)26(22(29)30-19)12-20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)/b19-11-.
What are the key properties of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.96 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 24756227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).