5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

C26H23ClN2O3S — CID 135482984

About 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135482984) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135482984
• Molecular Formula: C26H23ClN2O3S
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.11
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1
• InChI: InChI=1S/C26H23ClN2O3S/c1-3-19-6-4-5-7-21(19)28-26-29-25(30)24(33-26)15-18-10-13-22(23(14-18)31-2)32-16-17-8-11-20(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,28,29,30)
• InChIKey: GBSUTYRGIJLGAR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135482984) is 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1.

What is the InChIKey of 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is GBSUTYRGIJLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-3-19-6-4-5-7-21(19)28-26-29-25(30)24(33-26)15-18-10-13-22(23(14-18)31-2)32-16-17-8-11-20(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,28,29,30).

What are the key properties of 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.00 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135482984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).