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

C21H19NO5S — CID 171136227

IUPACmethyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C21H19NO5S/c1-12-5-4-6-14(9-12)22-20-18(21(25)27-3)19(24)17(28-20)11-13-7-8-16(26-2)15(23)10-13/h4-11,23-24H,1-3H3/b17-11?,22-20-
InChIKeyCBHUTHPEBICSNP-UPPNSRAJSA-N
MW397.45 g/mol
LogP4.51
Rot. Bonds4

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

methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 171136227) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
PubChem CID171136227
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Namemethyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\c1cccc(C)c1
InChIInChI=1S/C21H19NO5S/c1-12-5-4-6-14(9-12)22-20-18(21(25)27-3)19(24)17(28-20)11-13-7-8-16(26-2)15(23)10-13/h4-11,23-24H,1-3H3/b17-11?,22-20-
InChIKeyCBHUTHPEBICSNP-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 (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903704
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 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl (5E)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940075
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
methyl 4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136048
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903706

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate (CID 171136227) is methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\c1cccc(C)c1.
What is the InChIKey of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is CBHUTHPEBICSNP-UPPNSRAJSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-12-5-4-6-14(9-12)22-20-18(21(25)27-3)19(24)17(28-20)11-13-7-8-16(26-2)15(23)10-13/h4-11,23-24H,1-3H3/b17-11?,22-20-.
What are the key properties of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate?
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)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-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).