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

C21H18FNO5S — CID 171136126

IUPACethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)cc2OC)S/C1=N\c1ccccc1F
InChIInChI=1S/C21H18FNO5S/c1-3-28-21(26)18-19(25)17(10-12-8-9-13(24)11-16(12)27-2)29-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-
InChIKeyIGJYGULUAPYZDB-SHDARPDJSA-N
MW415.44 g/mol
LogP4.73
Rot. Bonds5

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

ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136126) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136126
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)cc2OC)S/C1=N\c1ccccc1F
InChIInChI=1S/C21H18FNO5S/c1-3-28-21(26)18-19(25)17(10-12-8-9-13(24)11-16(12)27-2)29-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-
InChIKeyIGJYGULUAPYZDB-SHDARPDJSA-N
XLogP4.73
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)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

ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137252052
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-2-(2,4-dimethoxyphenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135924770
ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121033
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136126) is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(O)cc2OC)S/C1=N\c1ccccc1F.
What is the InChIKey of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is IGJYGULUAPYZDB-SHDARPDJSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-3-28-21(26)18-19(25)17(10-12-8-9-13(24)11-16(12)27-2)29-20(18)23-15-7-5-4-6-14(15)22/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-.
What are the key properties of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).