5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C22H23ClN2O5S — CID 171128911

About 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128911) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 171128911
• Molecular Formula: C22H23ClN2O5S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.10
• IUPAC Name: 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\NC(=O)C(=Cc2cc(Cl)c(OCCOCCOc3ccccc3C)c(OC)c2)S1
• InChI: InChI=1S/C22H23ClN2O5S/c1-14-5-3-4-6-17(14)29-9-7-28-8-10-30-20-16(23)11-15(12-18(20)27-2)13-19-21(26)25-22(24)31-19/h3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26)
• InChIKey: ZDXWCITWJAHMHU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 89.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128911) is 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cc(Cl)c(OCCOCCOc3ccccc3C)c(OC)c2)S1.

What is the InChIKey of 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The InChIKey is ZDXWCITWJAHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-14-5-3-4-6-17(14)29-9-7-28-8-10-30-20-16(23)11-15(12-18(20)27-2)13-19-21(26)25-22(24)31-19/h3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26).

What are the key properties of 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 462.96 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).