About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146484411) has the molecular formula C23H22Cl2N2O4S2
and a molecular weight of 525.48 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
|---|
| PubChem CID | 146484411 |
|---|
| Molecular Formula | C23H22Cl2N2O4S2 |
|---|
| Molecular Weight | 525.48 g/mol |
|---|
| Exact Mass | 524.04 |
|---|
| IUPAC Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
|---|
| SMILES | CC(C)(c1ccc(OCc2ncc(S(C)(=O)=O)s2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
|---|
| InChI | InChI=1S/C23H22Cl2N2O4S2/c1-23(2,17-10-15(12-26)22(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-14-20-27-13-21(32-20)33(3,28)29/h4-7,10-11,13H,8-9,14H2,1-3H3 |
|---|
| InChIKey | RTSGPTZOBOPCTH-UHFFFAOYSA-N |
|---|
| XLogP | 5.59 |
|---|
| TPSA | 89.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 525.48 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile 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 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146484411) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ncc(S(C)(=O)=O)s2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is RTSGPTZOBOPCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S2/c1-23(2,17-10-15(12-26)22(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-14-20-27-13-21(32-20)33(3,28)29/h4-7,10-11,13H,8-9,14H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 525.48 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).