(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

C20H20N2OS2 — CID 9485026

About (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 9485026) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 9485026
• Molecular Formula: C20H20N2OS2
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.10
• IUPAC Name: (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C20H20N2OS2/c1-3-13-22-19(23)18(14-15-9-11-17(24-2)12-10-15)25-20(22)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3/b18-14+,21-20-
• InChIKey: FOYPDWAESZECHP-HOOMGSECSA-N
• XLogP: 5.42
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
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 (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 9485026) is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is FOYPDWAESZECHP-HOOMGSECSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-3-13-22-19(23)18(14-15-9-11-17(24-2)12-10-15)25-20(22)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3/b18-14+,21-20-.

What are the key properties of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 368.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).