About (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92898566) has the molecular formula C22H15ClN2O5S2
and a molecular weight of 486.96 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 92898566 |
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| Molecular Formula | C22H15ClN2O5S2 |
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| Molecular Weight | 486.96 g/mol |
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| Exact Mass | 486.01 |
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| IUPAC Name | (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1 |
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| InChI | InChI=1S/C22H15ClN2O5S2/c23-15-6-9-19(18(10-15)25(27)28)29-13-17-8-7-16(30-17)11-20-21(26)24(22(31)32-20)12-14-4-2-1-3-5-14/h1-11H,12-13H2/b20-11- |
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| InChIKey | MQDNIMMSWORRPR-JAIQZWGSSA-N |
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| XLogP | 5.82 |
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| TPSA | 85.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.96 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92898566) is (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MQDNIMMSWORRPR-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H15ClN2O5S2/c23-15-6-9-19(18(10-15)25(27)28)29-13-17-8-7-16(30-17)11-20-21(26)24(22(31)32-20)12-14-4-2-1-3-5-14/h1-11H,12-13H2/b20-11-.
What are the key properties of (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.96 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92898566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).