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

C22H21NO4S — CID 171136325

IUPACethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(C)c2O)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C22H21NO4S/c1-4-27-22(26)18-20(25)17(12-15-9-6-8-14(3)19(15)24)28-21(18)23-16-10-5-7-13(2)11-16/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-
InChIKeyGSMDSPVYSCHJAC-LUDBWNJASA-N
MW395.48 g/mol
LogP5.20
Rot. Bonds4

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

ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 171136325) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
PubChem CID171136325
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(C)c2O)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C22H21NO4S/c1-4-27-22(26)18-20(25)17(12-15-9-6-8-14(3)19(15)24)28-21(18)23-16-10-5-7-13(2)11-16/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-
InChIKeyGSMDSPVYSCHJAC-LUDBWNJASA-N
XLogP5.20
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.20
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 (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 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
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-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136087
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
CID 135903735
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (CID 171136325) is ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(C)c2O)S/C1=N\c1cccc(C)c1.
What is the InChIKey of ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is GSMDSPVYSCHJAC-LUDBWNJASA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-22(26)18-20(25)17(12-15-9-6-8-14(3)19(15)24)28-21(18)23-16-10-5-7-13(2)11-16/h5-12,24-25H,4H2,1-3H3/b17-12?,23-21-.
What are the key properties of ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).