ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

C23H23NO6S — CID 135940428

IUPACethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C23H23NO6S/c1-4-29-16-11-9-15(10-12-16)24-22-19(23(27)30-5-2)21(26)18(31-22)13-14-7-6-8-17(28-3)20(14)25/h6-13,25-26H,4-5H2,1-3H3/b18-13+,24-22-
InChIKeyGYDZHMIYCYCLFX-OFCRWHFZSA-N
MW441.51 g/mol
LogP4.99
Rot. Bonds7

About ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135940428) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135940428
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Nameethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C23H23NO6S/c1-4-29-16-11-9-15(10-12-16)24-22-19(23(27)30-5-2)21(26)18(31-22)13-14-7-6-8-17(28-3)20(14)25/h6-13,25-26H,4-5H2,1-3H3/b18-13+,24-22-
InChIKeyGYDZHMIYCYCLFX-OFCRWHFZSA-N
XLogP4.99
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135940428) is ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is GYDZHMIYCYCLFX-OFCRWHFZSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-4-29-16-11-9-15(10-12-16)24-22-19(23(27)30-5-2)21(26)18(31-22)13-14-7-6-8-17(28-3)20(14)25/h6-13,25-26H,4-5H2,1-3H3/b18-13+,24-22-.
What are the key properties of ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135940428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).