About 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (PubChem CID 174419520) has the molecular formula C24H24Cl2F3N3OS
and a molecular weight of 530.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.
Molecular Properties
| Compound Name | 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde |
|---|
| PubChem CID | 174419520 |
|---|
| Molecular Formula | C24H24Cl2F3N3OS |
|---|
| Molecular Weight | 530.44 g/mol |
|---|
| Exact Mass | 529.10 |
|---|
| IUPAC Name | 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde |
|---|
| SMILES | CN1CCN(c2ccc(C(F)(F)F)cc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1 |
|---|
| InChI | InChI=1S/C24H24Cl2F3N3OS/c1-30-6-8-31(9-7-30)21-5-2-17(24(27,28)29)12-16(21)13-23-22(15-33)32(10-11-34-23)18-3-4-19(25)20(26)14-18/h2-5,12-15,22H,6-11H2,1H3 |
|---|
| InChIKey | XRALSTQHQDGLAF-UHFFFAOYSA-N |
|---|
| XLogP | 5.93 |
|---|
| TPSA | 26.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.44 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde 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 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (CID 174419520) is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is CN1CCN(c2ccc(C(F)(F)F)cc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The InChIKey is XRALSTQHQDGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N3OS/c1-30-6-8-31(9-7-30)21-5-2-17(24(27,28)29)12-16(21)13-23-22(15-33)32(10-11-34-23)18-3-4-19(25)20(26)14-18/h2-5,12-15,22H,6-11H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde has a molecular weight of 530.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is sourced from PubChem (CID 174419520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).