ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C28H24FNO4S — CID 135524976

IUPACethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OCc3ccccc3F)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C28H24FNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-21-12-8-18(2)9-13-21)16-19-10-14-22(15-11-19)34-17-20-6-4-5-7-23(20)29/h4-16,31H,3,17H2,1-2H3/b24-16?,30-27-
InChIKeyHRTJKVAKSOIBMR-OWYCLSIQSA-N
MW489.57 g/mol
LogP6.91
Rot. Bonds7

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

ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 135524976) has the molecular formula C28H24FNO4S and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
PubChem CID135524976
Molecular FormulaC28H24FNO4S
Molecular Weight489.57 g/mol
Exact Mass489.14
IUPAC Nameethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OCc3ccccc3F)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C28H24FNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-21-12-8-18(2)9-13-21)16-19-10-14-22(15-11-19)34-17-20-6-4-5-7-23(20)29/h4-16,31H,3,17H2,1-2H3/b24-16?,30-27-
InChIKeyHRTJKVAKSOIBMR-OWYCLSIQSA-N
XLogP6.91
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135697741
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121027
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121029
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 137022703
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 135524976) is ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(OCc3ccccc3F)cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is HRTJKVAKSOIBMR-OWYCLSIQSA-N. The full InChI is InChI=1S/C28H24FNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-21-12-8-18(2)9-13-21)16-19-10-14-22(15-11-19)34-17-20-6-4-5-7-23(20)29/h4-16,31H,3,17H2,1-2H3/b24-16?,30-27-.
What are the key properties of ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135524976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).