methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate

C17H12FNO4S — CID 135503354

IUPACmethyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccco2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C17H12FNO4S/c1-22-17(21)14-15(20)13(9-12-3-2-8-23-12)24-16(14)19-11-6-4-10(18)5-7-11/h2-9,20H,1H3/b13-9?,19-16-
InChIKeyJXGFBKDZUSWIFK-ZEBZVXQVSA-N
MW345.35 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate

methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate (PubChem CID 135503354) has the molecular formula C17H12FNO4S and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
PubChem CID135503354
Molecular FormulaC17H12FNO4S
Molecular Weight345.35 g/mol
Exact Mass345.05
IUPAC Namemethyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccco2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C17H12FNO4S/c1-22-17(21)14-15(20)13(9-12-3-2-8-23-12)24-16(14)19-11-6-4-10(18)5-7-11/h2-9,20H,1H3/b13-9?,19-16-
InChIKeyJXGFBKDZUSWIFK-ZEBZVXQVSA-N
XLogP4.22
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135939921
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 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136093
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 171129386
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate (CID 135503354) is methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccco2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The InChIKey is JXGFBKDZUSWIFK-ZEBZVXQVSA-N. The full InChI is InChI=1S/C17H12FNO4S/c1-22-17(21)14-15(20)13(9-12-3-2-8-23-12)24-16(14)19-11-6-4-10(18)5-7-11/h2-9,20H,1H3/b13-9?,19-16-.
What are the key properties of methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135503354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).