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

C26H23ClN2O4S — CID 135486971

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

5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135486971) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135486971
• Molecular Formula: C26H23ClN2O4S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.11
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1
• InChI: InChI=1S/C26H23ClN2O4S/c1-3-32-21-7-5-4-6-20(21)28-26-29-25(30)24(34-26)15-18-10-13-22(23(14-18)31-2)33-16-17-8-11-19(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,28,29,30)
• InChIKey: FALAWKGMEYKSFH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135486971) is 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccccc1/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-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is FALAWKGMEYKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-3-32-21-7-5-4-6-20(21)28-26-29-25(30)24(34-26)15-18-10-13-22(23(14-18)31-2)33-16-17-8-11-19(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-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 495.00 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).