3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C25H29ClN2O2S — CID 4515511

About 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4515511) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4515511
• Molecular Formula: C25H29ClN2O2S
• Molecular Weight: 457.04 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCC/N=C1\SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1CCCC
• InChI: InChI=1S/C25H29ClN2O2S/c1-3-5-14-27-25-28(15-6-4-2)24(29)23(31-25)17-20-8-7-9-22(16-20)30-18-19-10-12-21(26)13-11-19/h7-13,16-17H,3-6,14-15,18H2,1-2H3/b23-17?,27-25-
• InChIKey: RAJUKNZUJUZLBI-PLCRIEBXSA-N
• XLogP: 6.79
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.04
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 4515511) is 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1CCCC.

What is the InChIKey of 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is RAJUKNZUJUZLBI-PLCRIEBXSA-N. The full InChI is InChI=1S/C25H29ClN2O2S/c1-3-5-14-27-25-28(15-6-4-2)24(29)23(31-25)17-20-8-7-9-22(16-20)30-18-19-10-12-21(26)13-11-19/h7-13,16-17H,3-6,14-15,18H2,1-2H3/b23-17?,27-25-.

What are the key properties of 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 457.04 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).