About N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 4601442) has the molecular formula C27H25FN4O3S
and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide |
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| PubChem CID | 4601442 |
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| Molecular Formula | C27H25FN4O3S |
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| Molecular Weight | 504.59 g/mol |
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| Exact Mass | 504.16 |
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| IUPAC Name | N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide |
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| SMILES | Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1 |
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| InChI | InChI=1S/C27H25FN4O3S/c1-17-11-12-22(18(2)13-17)29-24(33)15-23-26(35)31(16-19-7-4-3-5-8-19)27(36)32(23)30-25(34)20-9-6-10-21(28)14-20/h3-14,23H,15-16H2,1-2H3,(H,29,33)(H,30,34) |
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| InChIKey | KCSGMBXLEFWDCP-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 81.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.59 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 4601442) is N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1.
What is the InChIKey of N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is KCSGMBXLEFWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-17-11-12-22(18(2)13-17)29-24(33)15-23-26(35)31(16-19-7-4-3-5-8-19)27(36)32(23)30-25(34)20-9-6-10-21(28)14-20/h3-14,23H,15-16H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 504.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 4601442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).