ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate

C22H21NO4S — CID 171136331

About ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 171136331) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 171136331
• Molecular Formula: C22H21NO4S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.12
• IUPAC Name: ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)C(=Cc2cc(C)ccc2O)S/C1=N\c1cccc(C)c1
• InChI: InChI=1S/C22H21NO4S/c1-4-27-22(26)19-20(25)18(12-15-10-14(3)8-9-17(15)24)28-21(19)23-16-7-5-6-13(2)11-16/h5-12,24-25H,4H2,1-3H3/b18-12?,23-21-
• InChIKey: CFCWFLPCULQTBY-BREBDEHOSA-N
• XLogP: 5.20
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (CID 171136331) is ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(C)ccc2O)S/C1=N\c1cccc(C)c1.

What is the InChIKey of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?

The InChIKey is CFCWFLPCULQTBY-BREBDEHOSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-22(26)19-20(25)18(12-15-10-14(3)8-9-17(15)24)28-21(19)23-16-7-5-6-13(2)11-16/h5-12,24-25H,4H2,1-3H3/b18-12?,23-21-.

What are the key properties of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?

ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).