About (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88875261) has the molecular formula C25H30N4O3S2
and a molecular weight of 498.67 g/mol. Its IUPAC name is (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 88875261 |
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| Molecular Formula | C25H30N4O3S2 |
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| Molecular Weight | 498.67 g/mol |
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| Exact Mass | 498.18 |
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| IUPAC Name | (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)cn2)SC(=S)N1C1CCCCCCCCCCC1 |
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| InChI | InChI=1S/C25H30N4O3S2/c30-24-23(16-19-17-27(18-26-19)20-12-14-22(15-13-20)29(31)32)34-25(33)28(24)21-10-8-6-4-2-1-3-5-7-9-11-21/h12-18,21H,1-11H2/b23-16- |
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| InChIKey | VSJMILTYWCRCMM-KQWNVCNZSA-N |
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| XLogP | 6.66 |
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| TPSA | 81.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.67 |
| LogP ≤ 5 | 6.66 |
| 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-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88875261) is (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)cn2)SC(=S)N1C1CCCCCCCCCCC1.
What is the InChIKey of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VSJMILTYWCRCMM-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c30-24-23(16-19-17-27(18-26-19)20-12-14-22(15-13-20)29(31)32)34-25(33)28(24)21-10-8-6-4-2-1-3-5-7-9-11-21/h12-18,21H,1-11H2/b23-16-.
What are the key properties of (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.67 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88875261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).