About [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate
[(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate (PubChem CID 142159429) has the molecular formula C22H25ClN2O4S
and a molecular weight of 448.97 g/mol. Its IUPAC name is [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate.
Molecular Properties
| Compound Name | [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate |
|---|
| PubChem CID | 142159429 |
|---|
| Molecular Formula | C22H25ClN2O4S |
|---|
| Molecular Weight | 448.97 g/mol |
|---|
| Exact Mass | 448.12 |
|---|
| IUPAC Name | [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate |
|---|
| SMILES | CCC/C(OC(=O)N1CCOCC1)=C(\C(C)=O)c1nc(-c2ccc(Cl)cc2)sc1C |
|---|
| InChI | InChI=1S/C22H25ClN2O4S/c1-4-5-18(29-22(27)25-10-12-28-13-11-25)19(14(2)26)20-15(3)30-21(24-20)16-6-8-17(23)9-7-16/h6-9H,4-5,10-13H2,1-3H3/b19-18- |
|---|
| InChIKey | OFTZIPIQZOXLOH-HNENSFHCSA-N |
|---|
| XLogP | 5.34 |
|---|
| TPSA | 68.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 448.97 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate 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 [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate?
The IUPAC name of [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate (CID 142159429) is [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate?
The canonical SMILES for [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate is CCC/C(OC(=O)N1CCOCC1)=C(\C(C)=O)c1nc(-c2ccc(Cl)cc2)sc1C.
What is the InChIKey of [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate?
The InChIKey is OFTZIPIQZOXLOH-HNENSFHCSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-4-5-18(29-22(27)25-10-12-28-13-11-25)19(14(2)26)20-15(3)30-21(24-20)16-6-8-17(23)9-7-16/h6-9H,4-5,10-13H2,1-3H3/b19-18-.
What are the key properties of [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate?
[(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate has a molecular weight of 448.97 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate is sourced from PubChem (CID 142159429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).