About N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 11540262) has the molecular formula C21H16ClF3N4O2S
and a molecular weight of 480.90 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide |
|---|
| PubChem CID | 11540262 |
|---|
| Molecular Formula | C21H16ClF3N4O2S |
|---|
| Molecular Weight | 480.90 g/mol |
|---|
| Exact Mass | 480.06 |
|---|
| IUPAC Name | N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide |
|---|
| SMILES | CC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl |
|---|
| InChI | InChI=1S/C21H16ClF3N4O2S/c1-11(30)27-17-9-14(6-7-16(17)22)29-19(32)28(18(31)20(29,2)3)13-5-4-12(10-26)15(8-13)21(23,24)25/h4-9H,1-3H3,(H,27,30) |
|---|
| InChIKey | RIVORMGBZXAIIN-UHFFFAOYSA-N |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 76.44 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 480.90 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 11540262) is N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is RIVORMGBZXAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2S/c1-11(30)27-17-9-14(6-7-16(17)22)29-19(32)28(18(31)20(29,2)3)13-5-4-12(10-26)15(8-13)21(23,24)25/h4-9H,1-3H3,(H,27,30).
What are the key properties of N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 480.90 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 11540262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).