ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C22H20FNO6S — CID 135924770

IUPACethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1ccc(OC)cc1OC
InChIInChI=1S/C22H20FNO6S/c1-4-30-22(27)18-20(26)17(10-12-6-5-7-14(23)19(12)25)31-21(18)24-15-9-8-13(28-2)11-16(15)29-3/h5-11,25-26H,4H2,1-3H3/b17-10+,24-21-
InChIKeyNFTRZPKMDAGVFH-FRBFVHECSA-N
MW445.47 g/mol
LogP4.74
Rot. Bonds6

About ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135924770) has the molecular formula C22H20FNO6S and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135924770
Molecular FormulaC22H20FNO6S
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Nameethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1ccc(OC)cc1OC
InChIInChI=1S/C22H20FNO6S/c1-4-30-22(27)18-20(26)17(10-12-6-5-7-14(23)19(12)25)31-21(18)24-15-9-8-13(28-2)11-16(15)29-3/h5-11,25-26H,4H2,1-3H3/b17-10+,24-21-
InChIKeyNFTRZPKMDAGVFH-FRBFVHECSA-N
XLogP4.74
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137252052
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 135924770) is ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is NFTRZPKMDAGVFH-FRBFVHECSA-N. The full InChI is InChI=1S/C22H20FNO6S/c1-4-30-22(27)18-20(26)17(10-12-6-5-7-14(23)19(12)25)31-21(18)24-15-9-8-13(28-2)11-16(15)29-3/h5-11,25-26H,4H2,1-3H3/b17-10+,24-21-.
What are the key properties of ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135924770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).