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

C20H16FNO4S — CID 171136098

IUPACethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C20H16FNO4S/c1-2-26-20(25)17-18(24)16(11-12-6-5-7-13(23)10-12)27-19(17)22-15-9-4-3-8-14(15)21/h3-11,23-24H,2H2,1H3/b16-11?,22-19-
InChIKeyACQRXNOYXMIFOY-CMXVFSGJSA-N
MW385.42 g/mol
LogP4.72
Rot. Bonds4

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

ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136098) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136098
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Nameethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C20H16FNO4S/c1-2-26-20(25)17-18(24)16(11-12-6-5-7-13(23)10-12)27-19(17)22-15-9-4-3-8-14(15)21/h3-11,23-24H,2H2,1H3/b16-11?,22-19-
InChIKeyACQRXNOYXMIFOY-CMXVFSGJSA-N
XLogP4.72
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105
ethyl (5Z)-2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643561
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135456928
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137252052
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939952
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136098) is ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccccc1F.
What is the InChIKey of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is ACQRXNOYXMIFOY-CMXVFSGJSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-2-26-20(25)17-18(24)16(11-12-6-5-7-13(23)10-12)27-19(17)22-15-9-4-3-8-14(15)21/h3-11,23-24H,2H2,1H3/b16-11?,22-19-.
What are the key properties of ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 4.72, 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-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).