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

C27H22FNO4S — CID 137121027

IUPACethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H22FNO4S/c1-2-32-27(31)24-25(30)23(34-26(24)29-21-6-4-3-5-7-21)16-18-10-14-22(15-11-18)33-17-19-8-12-20(28)13-9-19/h3-16,30H,2,17H2,1H3/b23-16-,29-26-
InChIKeyQUPVYKJWBGGARS-LEPGYMSLSA-N
MW475.54 g/mol
LogP6.60
Rot. Bonds7

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

ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121027) has the molecular formula C27H22FNO4S and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137121027
Molecular FormulaC27H22FNO4S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Nameethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C27H22FNO4S/c1-2-32-27(31)24-25(30)23(34-26(24)29-21-6-4-3-5-7-21)16-18-10-14-22(15-11-18)33-17-19-8-12-20(28)13-9-19/h3-16,30H,2,17H2,1H3/b23-16-,29-26-
InChIKeyQUPVYKJWBGGARS-LEPGYMSLSA-N
XLogP6.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.60
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)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135697741
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121029
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170437
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137120932

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121027) is ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is QUPVYKJWBGGARS-LEPGYMSLSA-N. The full InChI is InChI=1S/C27H22FNO4S/c1-2-32-27(31)24-25(30)23(34-26(24)29-21-6-4-3-5-7-21)16-18-10-14-22(15-11-18)33-17-19-8-12-20(28)13-9-19/h3-16,30H,2,17H2,1H3/b23-16-,29-26-.
What are the key properties of ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).