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

C22H20FNO5S — CID 135940127

IUPACethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO5S/c1-3-28-17-11-13(5-10-16(17)25)12-18-20(26)19(22(27)29-4-2)21(30-18)24-15-8-6-14(23)7-9-15/h5-12,25-26H,3-4H2,1-2H3/b18-12+,24-21-
InChIKeySVDRKSPVTGUEDZ-NVEQVSHNSA-N
MW429.47 g/mol
LogP5.12
Rot. Bonds6

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

ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940127) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940127
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Nameethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO5S/c1-3-28-17-11-13(5-10-16(17)25)12-18-20(26)19(22(27)29-4-2)21(30-18)24-15-8-6-14(23)7-9-15/h5-12,25-26H,3-4H2,1-2H3/b18-12+,24-21-
InChIKeySVDRKSPVTGUEDZ-NVEQVSHNSA-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-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495021
methyl (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135446203
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940127) is ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is SVDRKSPVTGUEDZ-NVEQVSHNSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-3-28-17-11-13(5-10-16(17)25)12-18-20(26)19(22(27)29-4-2)21(30-18)24-15-8-6-14(23)7-9-15/h5-12,25-26H,3-4H2,1-2H3/b18-12+,24-21-.
What are the key properties of ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-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-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).