methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

C19H14FNO4S — CID 171136061

IUPACmethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C19H14FNO4S/c1-25-19(24)16-17(23)15(9-11-4-2-7-14(22)8-11)26-18(16)21-13-6-3-5-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-
InChIKeyXLDHUEFEIRWUJT-HAAOTLMFSA-N
MW371.39 g/mol
LogP4.33
Rot. Bonds3

About methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136061) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136061
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Namemethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C19H14FNO4S/c1-25-19(24)16-17(23)15(9-11-4-2-7-14(22)8-11)26-18(16)21-13-6-3-5-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-
InChIKeyXLDHUEFEIRWUJT-HAAOTLMFSA-N
XLogP4.33
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940027
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940342
methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136093
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136061) is methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1cccc(F)c1.
What is the InChIKey of methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is XLDHUEFEIRWUJT-HAAOTLMFSA-N. The full InChI is InChI=1S/C19H14FNO4S/c1-25-19(24)16-17(23)15(9-11-4-2-7-14(22)8-11)26-18(16)21-13-6-3-5-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-.
What are the key properties of methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).