ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate

C22H18FNO5S — CID 135435557

IUPACethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(F)cc2)S/C1=N\C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H18FNO5S/c1-3-29-22(27)18-19(25)17(12-13-4-8-15(23)9-5-13)30-21(18)24-20(26)14-6-10-16(28-2)11-7-14/h4-12,25H,3H2,1-2H3/b17-12?,24-21-
InChIKeyKFXCODOOFAGNOE-YGTWVKNZSA-N
MW427.45 g/mol
LogP4.54
Rot. Bonds5

About ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate

ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate (PubChem CID 135435557) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate
PubChem CID135435557
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Nameethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(F)cc2)S/C1=N\C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H18FNO5S/c1-3-29-22(27)18-19(25)17(12-13-4-8-15(23)9-5-13)30-21(18)24-20(26)14-6-10-16(28-2)11-7-14/h4-12,25H,3H2,1-2H3/b17-12?,24-21-
InChIKeyKFXCODOOFAGNOE-YGTWVKNZSA-N
XLogP4.54
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate (CID 135435557) is ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(F)cc2)S/C1=N\C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate?
The InChIKey is KFXCODOOFAGNOE-YGTWVKNZSA-N. The full InChI is InChI=1S/C22H18FNO5S/c1-3-29-22(27)18-19(25)17(12-13-4-8-15(23)9-5-13)30-21(18)24-20(26)14-6-10-16(28-2)11-7-14/h4-12,25H,3H2,1-2H3/b17-12?,24-21-.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135435557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).