ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

C13H12FNO3S — CID 135908799

IUPACethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccccc1F
InChIInChI=1S/C13H12FNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-6-4-3-5-8(9)14/h3-6,16H,2,7H2,1H3/b15-12-
InChIKeyGMFFPWFHLMWNGU-QINSGFPZSA-N
MW281.31 g/mol
LogP2.98
Rot. Bonds3

About ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135908799) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135908799
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Nameethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccccc1F
InChIInChI=1S/C13H12FNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-6-4-3-5-8(9)14/h3-6,16H,2,7H2,1H3/b15-12-
InChIKeyGMFFPWFHLMWNGU-QINSGFPZSA-N
XLogP2.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776304
ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776300
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137252052
ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
CID 136613805
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136388

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135908799) is ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccccc1F.
What is the InChIKey of ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is GMFFPWFHLMWNGU-QINSGFPZSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-6-4-3-5-8(9)14/h3-6,16H,2,7H2,1H3/b15-12-.
What are the key properties of ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135908799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).