4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

C23H24Cl2FN3OS — CID 174326589

About 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (PubChem CID 174326589) has the molecular formula C23H24Cl2FN3OS and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
• PubChem CID: 174326589
• Molecular Formula: C23H24Cl2FN3OS
• Molecular Weight: 480.44 g/mol
• Exact Mass: 479.10
• IUPAC Name: 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
• SMILES: CN1CCN(c2ccc(F)cc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
• InChI: InChI=1S/C23H24Cl2FN3OS/c1-27-6-8-28(9-7-27)21-5-2-17(26)12-16(21)13-23-22(15-30)29(10-11-31-23)18-3-4-19(24)20(25)14-18/h2-5,12-15,22H,6-11H2,1H3
• InChIKey: IVWKKDKFPSOARI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 26.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	5.05
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?

The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (CID 174326589) is 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.

What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?

The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is CN1CCN(c2ccc(F)cc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1.

What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?

The InChIKey is IVWKKDKFPSOARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3OS/c1-27-6-8-28(9-7-27)21-5-2-17(26)12-16(21)13-23-22(15-30)29(10-11-31-23)18-3-4-19(24)20(25)14-18/h2-5,12-15,22H,6-11H2,1H3.

What are the key properties of 4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?

4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde has a molecular weight of 480.44 g/mol, XLogP of 5.05, 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-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is sourced from PubChem (CID 174326589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).