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

C21H19NO5S — CID 171136213

IUPACmethyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(C)cc2O)S/C1=N\c1ccccc1OC
InChIInChI=1S/C21H19NO5S/c1-12-8-9-13(15(23)10-12)11-17-19(24)18(21(25)27-3)20(28-17)22-14-6-4-5-7-16(14)26-2/h4-11,23-24H,1-3H3/b17-11?,22-20-
InChIKeyOTFBQUPSSMSSNR-UPPNSRAJSA-N
MW397.45 g/mol
LogP4.51
Rot. Bonds4

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

methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 171136213) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID171136213
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Namemethyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(C)cc2O)S/C1=N\c1ccccc1OC
InChIInChI=1S/C21H19NO5S/c1-12-8-9-13(15(23)10-12)11-17-19(24)18(21(25)27-3)20(28-17)22-14-6-4-5-7-16(14)26-2/h4-11,23-24H,1-3H3/b17-11?,22-20-
InChIKeyOTFBQUPSSMSSNR-UPPNSRAJSA-N
XLogP4.51
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.51
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

methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136350
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225
methyl 4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136048
methyl (5E)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903706
methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136222
methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
CID 135416719
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (CID 171136213) is methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(C)cc2O)S/C1=N\c1ccccc1OC.
What is the InChIKey of methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is OTFBQUPSSMSSNR-UPPNSRAJSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-12-8-9-13(15(23)10-12)11-17-19(24)18(21(25)27-3)20(28-17)22-14-6-4-5-7-16(14)26-2/h4-11,23-24H,1-3H3/b17-11?,22-20-.
What are the key properties of methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).