ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C22H20FNO5S — CID 137252052

IUPACethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OCC)c2O)S/C1=N\c1ccccc1F
InChIInChI=1S/C22H20FNO5S/c1-3-28-16-11-7-8-13(19(16)25)12-17-20(26)18(22(27)29-4-2)21(30-17)24-15-10-6-5-9-14(15)23/h5-12,25-26H,3-4H2,1-2H3/b17-12+,24-21-
InChIKeyPLCRRUXYCJKCOD-YIULBCJZSA-N
MW429.47 g/mol
LogP5.12
Rot. Bonds6

About ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137252052) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID137252052
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Nameethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OCC)c2O)S/C1=N\c1ccccc1F
InChIInChI=1S/C22H20FNO5S/c1-3-28-16-11-7-8-13(19(16)25)12-17-20(26)18(22(27)29-4-2)21(30-17)24-15-10-6-5-9-14(15)23/h5-12,25-26H,3-4H2,1-2H3/b17-12+,24-21-
InChIKeyPLCRRUXYCJKCOD-YIULBCJZSA-N
XLogP5.12
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135924770
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 137252052) is ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc(OCC)c2O)S/C1=N\c1ccccc1F.
What is the InChIKey of ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is PLCRRUXYCJKCOD-YIULBCJZSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-3-28-16-11-7-8-13(19(16)25)12-17-20(26)18(22(27)29-4-2)21(30-17)24-15-10-6-5-9-14(15)23/h5-12,25-26H,3-4H2,1-2H3/b17-12+,24-21-.
What are the key properties of ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137252052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).