About 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 118182366) has the molecular formula C27H25ClN4O2S
and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile |
|---|
| PubChem CID | 118182366 |
|---|
| Molecular Formula | C27H25ClN4O2S |
|---|
| Molecular Weight | 505.04 g/mol |
|---|
| Exact Mass | 504.14 |
|---|
| IUPAC Name | 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile |
|---|
| SMILES | Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cccnc4)cc3)C2=S)ccc(C#N)c1Cl |
|---|
| InChI | InChI=1S/C27H25ClN4O2S/c1-18-23(12-9-20(16-29)24(18)28)32-25(33)27(2,3)31(26(32)35)14-5-15-34-22-10-7-19(8-11-22)21-6-4-13-30-17-21/h4,6-13,17H,5,14-15H2,1-3H3 |
|---|
| InChIKey | BHSVAFBXJDBXGK-UHFFFAOYSA-N |
|---|
| XLogP | 5.76 |
|---|
| TPSA | 69.46 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.04 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile 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 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (CID 118182366) is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cccnc4)cc3)C2=S)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is BHSVAFBXJDBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-18-23(12-9-20(16-29)24(18)28)32-25(33)27(2,3)31(26(32)35)14-5-15-34-22-10-7-19(8-11-22)21-6-4-13-30-17-21/h4,6-13,17H,5,14-15H2,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 505.04 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 118182366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).