ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate

C21H18FNO4S — CID 171136105

IUPACethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(C)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C21H18FNO4S/c1-3-27-21(26)18-19(25)17(11-13-8-9-16(24)12(2)10-13)28-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-11?,23-20-
InChIKeyMDZDTABFPJYLSF-POTYPZEASA-N
MW399.44 g/mol
LogP5.03
Rot. Bonds4

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

ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136105) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136105
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(C)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C21H18FNO4S/c1-3-27-21(26)18-19(25)17(11-13-8-9-16(24)12(2)10-13)28-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-11?,23-20-
InChIKeyMDZDTABFPJYLSF-POTYPZEASA-N
XLogP5.03
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939952
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
methyl 4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136048
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137252052
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
ethyl (5Z)-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135447353
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate (CID 171136105) is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(O)c(C)c2)S/C1=N\c1ccccc1F.
What is the InChIKey of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is MDZDTABFPJYLSF-POTYPZEASA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-3-27-21(26)18-19(25)17(11-13-8-9-16(24)12(2)10-13)28-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-11?,23-20-.
What are the key properties of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).