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

C22H21NO5S — CID 171136283

IUPACethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C22H21NO5S/c1-4-28-22(26)18-20(25)17(12-14-8-6-10-16(27-3)19(14)24)29-21(18)23-15-9-5-7-13(2)11-15/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-
InChIKeyQWTQAKXBAWLKTK-LUDBWNJASA-N
MW411.48 g/mol
LogP4.90
Rot. Bonds5

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

ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 171136283) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
PubChem CID171136283
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C22H21NO5S/c1-4-28-22(26)18-20(25)17(12-14-8-6-10-16(27-3)19(14)24)29-21(18)23-15-9-5-7-13(2)11-15/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-
InChIKeyQWTQAKXBAWLKTK-LUDBWNJASA-N
XLogP4.90
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
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-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136325
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (CID 171136283) is ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1cccc(C)c1.
What is the InChIKey of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is QWTQAKXBAWLKTK-LUDBWNJASA-N. The full InChI is InChI=1S/C22H21NO5S/c1-4-28-22(26)18-20(25)17(12-14-8-6-10-16(27-3)19(14)24)29-21(18)23-15-9-5-7-13(2)11-15/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-.
What are the key properties of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).