methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C19H14FNO5S — CID 171136093

IUPACmethyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cc(O)ccc2O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C19H14FNO5S/c1-26-19(25)16-17(24)15(9-10-8-13(22)6-7-14(10)23)27-18(16)21-12-4-2-11(20)3-5-12/h2-9,22-24H,1H3/b15-9?,21-18-
InChIKeyHVRXWJFMHPCUCY-HAAOTLMFSA-N
MW387.39 g/mol
LogP4.04
Rot. Bonds3

About methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 171136093) has the molecular formula C19H14FNO5S and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID171136093
Molecular FormulaC19H14FNO5S
Molecular Weight387.39 g/mol
Exact Mass387.06
IUPAC Namemethyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cc(O)ccc2O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C19H14FNO5S/c1-26-19(25)16-17(24)15(9-10-8-13(22)6-7-14(10)23)27-18(16)21-12-4-2-11(20)3-5-12/h2-9,22-24H,1H3/b15-9?,21-18-
InChIKeyHVRXWJFMHPCUCY-HAAOTLMFSA-N
XLogP4.04
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136496
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939922
methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 135503354
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940129
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135939921
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
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
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 171136093) is methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2cc(O)ccc2O)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is HVRXWJFMHPCUCY-HAAOTLMFSA-N. The full InChI is InChI=1S/C19H14FNO5S/c1-26-19(25)16-17(24)15(9-10-8-13(22)6-7-14(10)23)27-18(16)21-12-4-2-11(20)3-5-12/h2-9,22-24H,1H3/b15-9?,21-18-.
What are the key properties of methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 171136093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).