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

C27H25ClN2O3S — CID 135487031

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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487031) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135487031
• Molecular Formula: C27H25ClN2O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN2O3S/c1-4-32-24-14-20(8-12-23(24)33-16-19-6-9-21(28)10-7-19)15-25-26(31)30-27(34-25)29-22-11-5-17(2)18(3)13-22/h5-15H,4,16H2,1-3H3,(H,29,30,31)
• InChIKey: BPZDGHOWNUZXBY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	6.83
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-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135487031) is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is BPZDGHOWNUZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-4-32-24-14-20(8-12-23(24)33-16-19-6-9-21(28)10-7-19)15-25-26(31)30-27(34-25)29-22-11-5-17(2)18(3)13-22/h5-15H,4,16H2,1-3H3,(H,29,30,31).

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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 493.03 g/mol, XLogP of 6.83, 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-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).