About 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid
5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid (PubChem CID 11519217) has the molecular formula C23H20Cl2N4O4S
and a molecular weight of 519.41 g/mol. Its IUPAC name is 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid |
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| PubChem CID | 11519217 |
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| Molecular Formula | C23H20Cl2N4O4S |
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| Molecular Weight | 519.41 g/mol |
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| Exact Mass | 518.06 |
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| IUPAC Name | 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid |
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| SMILES | CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCCC(=O)O)c1 |
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| InChI | InChI=1S/C23H20Cl2N4O4S/c1-23(2)21(33)28(14-7-6-13(12-26)17(25)10-14)22(34)29(23)15-8-9-16(24)18(11-15)27-19(30)4-3-5-20(31)32/h6-11H,3-5H2,1-2H3,(H,27,30)(H,31,32) |
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| InChIKey | QCDNAMKLNBGZFU-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 113.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 519.41 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid (CID 11519217) is 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid?
The InChIKey is QCDNAMKLNBGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c1-23(2)21(33)28(14-7-6-13(12-26)17(25)10-14)22(34)29(23)15-8-9-16(24)18(11-15)27-19(30)4-3-5-20(31)32/h6-11H,3-5H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid?
5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid has a molecular weight of 519.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 11519217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).