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

C21H18N2O6S — CID 136650218

IUPACethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc([N+](=O)[O-])c(O)c2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H18N2O6S/c1-3-29-21(26)18-19(25)17(11-13-6-9-15(23(27)28)16(24)10-13)30-20(18)22-14-7-4-12(2)5-8-14/h4-11,24-25H,3H2,1-2H3/b17-11+,22-20-
InChIKeySSQKAOKLMZTHCL-SLHJDRLVSA-N
MW426.45 g/mol
LogP4.80
Rot. Bonds5

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

ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 136650218) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
PubChem CID136650218
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Nameethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc([N+](=O)[O-])c(O)c2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H18N2O6S/c1-3-29-21(26)18-19(25)17(11-13-6-9-15(23(27)28)16(24)10-13)30-20(18)22-14-7-4-12(2)5-8-14/h4-11,24-25H,3H2,1-2H3/b17-11+,22-20-
InChIKeySSQKAOKLMZTHCL-SLHJDRLVSA-N
XLogP4.80
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135508661
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135492239
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135453561
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 136650218) is ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc([N+](=O)[O-])c(O)c2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is SSQKAOKLMZTHCL-SLHJDRLVSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-3-29-21(26)18-19(25)17(11-13-6-9-15(23(27)28)16(24)10-13)30-20(18)22-14-7-4-12(2)5-8-14/h4-11,24-25H,3H2,1-2H3/b17-11+,22-20-.
What are the key properties of ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 136650218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).