2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H19ClN2O2S — CID 135447081

About 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135447081) has the molecular formula C27H19ClN2O2S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135447081
• Molecular Formula: C27H19ClN2O2S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.09
• IUPAC Name: 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2)SC1=Cc1cccc(OCc2cccc3ccccc23)c1
• InChI: InChI=1S/C27H19ClN2O2S/c28-21-11-13-22(14-12-21)29-27-30-26(31)25(33-27)16-18-5-3-9-23(15-18)32-17-20-8-4-7-19-6-1-2-10-24(19)20/h1-16H,17H2,(H,29,30,31)
• InChIKey: YRLKXFANGBXUIS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135447081) is 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2)SC1=Cc1cccc(OCc2cccc3ccccc23)c1.

What is the InChIKey of 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is YRLKXFANGBXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O2S/c28-21-11-13-22(14-12-21)29-27-30-26(31)25(33-27)16-18-5-3-9-23(15-18)32-17-20-8-4-7-19-6-1-2-10-24(19)20/h1-16H,17H2,(H,29,30,31).

What are the key properties of 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 470.98 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135447081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).