methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

C21H19NO6S — CID 171136096

IUPACmethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H19NO6S/c1-26-15-8-7-13(11-16(15)27-2)22-20-18(21(25)28-3)19(24)17(29-20)10-12-5-4-6-14(23)9-12/h4-11,23-24H,1-3H3/b17-10?,22-20-
InChIKeySOPZUIKXMSNFOO-HENUEUSCSA-N
MW413.45 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136096) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136096
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H19NO6S/c1-26-15-8-7-13(11-16(15)27-2)22-20-18(21(25)28-3)19(24)17(29-20)10-12-5-4-6-14(23)9-12/h4-11,23-24H,1-3H3/b17-10?,22-20-
InChIKeySOPZUIKXMSNFOO-HENUEUSCSA-N
XLogP4.21
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.21
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

methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940075
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136250
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903704
ethyl (5E)-2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940404
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136096) is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is SOPZUIKXMSNFOO-HENUEUSCSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-26-15-8-7-13(11-16(15)27-2)22-20-18(21(25)28-3)19(24)17(29-20)10-12-5-4-6-14(23)9-12/h4-11,23-24H,1-3H3/b17-10?,22-20-.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).