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

C22H18F3NO4S — CID 135903735

IUPACethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(C)ccc2O)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3NO4S/c1-3-30-21(29)18-19(28)17(10-13-9-12(2)7-8-16(13)27)31-20(18)26-15-6-4-5-14(11-15)22(23,24)25/h4-11,27-28H,3H2,1-2H3/b17-10+,26-20-
InChIKeySWVNYOLBTOBLLA-XEKKZNMASA-N
MW449.45 g/mol
LogP5.91
Rot. Bonds4

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

ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate (PubChem CID 135903735) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
PubChem CID135903735
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Nameethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(C)ccc2O)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3NO4S/c1-3-30-21(29)18-19(28)17(10-13-9-12(2)7-8-16(13)27)31-20(18)26-15-6-4-5-14(11-15)22(23,24)25/h4-11,27-28H,3H2,1-2H3/b17-10+,26-20-
InChIKeySWVNYOLBTOBLLA-XEKKZNMASA-N
XLogP5.91
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.91
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 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136087
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
CID 171136124
ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136325
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136162
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate (CID 135903735) is ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc(C)ccc2O)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The InChIKey is SWVNYOLBTOBLLA-XEKKZNMASA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-3-30-21(29)18-19(28)17(10-13-9-12(2)7-8-16(13)27)31-20(18)26-15-6-4-5-14(11-15)22(23,24)25/h4-11,27-28H,3H2,1-2H3/b17-10+,26-20-.
What are the key properties of ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate is sourced from PubChem (CID 135903735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).