2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H22N2O2S — CID 4035970

About 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4035970) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4035970
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(C=C2S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc1
• InChI: InChI=1S/C22H22N2O2S/c1-4-14-26-19-12-8-17(9-13-19)15-20-21(25)24(3)22(27-20)23-18-10-6-16(5-2)7-11-18/h4,6-13,15H,1,5,14H2,2-3H3/b20-15?,23-22-
• InChIKey: HJCCBIOUASZVDY-YLJPZGGJSA-N
• XLogP: 5.05
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4035970) is 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc1.

What is the InChIKey of 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is HJCCBIOUASZVDY-YLJPZGGJSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-4-14-26-19-12-8-17(9-13-19)15-20-21(25)24(3)22(27-20)23-18-10-6-16(5-2)7-11-18/h4,6-13,15H,1,5,14H2,2-3H3/b20-15?,23-22-.

What are the key properties of 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4035970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).