About 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 4753525) has the molecular formula C28H26ClN3O3S
and a molecular weight of 520.05 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one |
|---|
| PubChem CID | 4753525 |
|---|
| Molecular Formula | C28H26ClN3O3S |
|---|
| Molecular Weight | 520.05 g/mol |
|---|
| Exact Mass | 519.14 |
|---|
| IUPAC Name | 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one |
|---|
| SMILES | COc1cc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccccc1Cl |
|---|
| InChI | InChI=1S/C28H26ClN3O3S/c1-34-25-17-20(11-12-24(25)35-19-21-7-5-6-10-23(21)29)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)22-8-3-2-4-9-22/h2-12,17-18H,13-16,19H2,1H3 |
|---|
| InChIKey | DMRKUDJNIRSTRZ-UHFFFAOYSA-N |
|---|
| XLogP | 5.72 |
|---|
| TPSA | 54.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.05 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one 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 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 4753525) is 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is DMRKUDJNIRSTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-34-25-17-20(11-12-24(25)35-19-21-7-5-6-10-23(21)29)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)22-8-3-2-4-9-22/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 520.05 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 4753525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).