About (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126337892) has the molecular formula C22H17N3O3S2
and a molecular weight of 435.53 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 126337892 |
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| Molecular Formula | C22H17N3O3S2 |
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| Molecular Weight | 435.53 g/mol |
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| Exact Mass | 435.07 |
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| IUPAC Name | (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccccc1 |
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| InChI | InChI=1S/C22H17N3O3S2/c26-21-20(30-22(29)24(21)14-16-7-2-1-3-8-16)13-18-10-6-12-23(18)15-17-9-4-5-11-19(17)25(27)28/h1-13H,14-15H2/b20-13- |
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| InChIKey | PJEDWQHEHATSDJ-MOSHPQCFSA-N |
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| XLogP | 4.85 |
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| TPSA | 68.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.53 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126337892) is (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PJEDWQHEHATSDJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c26-21-20(30-22(29)24(21)14-16-7-2-1-3-8-16)13-18-10-6-12-23(18)15-17-9-4-5-11-19(17)25(27)28/h1-13H,14-15H2/b20-13-.
What are the key properties of (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).