About N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 24510284) has the molecular formula C25H24N4O3S2
and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.
Molecular Properties
| Compound Name | N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide |
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| PubChem CID | 24510284 |
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| Molecular Formula | C25H24N4O3S2 |
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| Molecular Weight | 492.63 g/mol |
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| Exact Mass | 492.13 |
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| IUPAC Name | N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide |
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| SMILES | COc1ccc(N(C(C)=O)c2nc(/C=C3\NC(=S)N(c4ccc(C(C)C)cc4)C3=O)cs2)cc1 |
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| InChI | InChI=1S/C25H24N4O3S2/c1-15(2)17-5-7-20(8-6-17)29-23(31)22(27-24(29)33)13-18-14-34-25(26-18)28(16(3)30)19-9-11-21(32-4)12-10-19/h5-15H,1-4H3,(H,27,33)/b22-13- |
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| InChIKey | NGHPYTNWGXMRFE-XKZIYDEJSA-N |
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| XLogP | 5.22 |
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| TPSA | 74.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 492.63 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 24510284) is N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is COc1ccc(N(C(C)=O)c2nc(/C=C3\NC(=S)N(c4ccc(C(C)C)cc4)C3=O)cs2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NGHPYTNWGXMRFE-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-15(2)17-5-7-20(8-6-17)29-23(31)22(27-24(29)33)13-18-14-34-25(26-18)28(16(3)30)19-9-11-21(32-4)12-10-19/h5-15H,1-4H3,(H,27,33)/b22-13-.
What are the key properties of N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 492.63 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24510284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).