methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C20H14FNO5S — CID 135940027

IUPACmethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C20H14FNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8+,22-19-
InChIKeyXPWKYDXTMADDBI-CEITWNSISA-N
MW399.40 g/mol
LogP4.36
Rot. Bonds3

About methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940027) has the molecular formula C20H14FNO5S and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940027
Molecular FormulaC20H14FNO5S
Molecular Weight399.40 g/mol
Exact Mass399.06
IUPAC Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C20H14FNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8+,22-19-
InChIKeyXPWKYDXTMADDBI-CEITWNSISA-N
XLogP4.36
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940342
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495531
methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136389
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135940060
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
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-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940027) is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1.
What is the InChIKey of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is XPWKYDXTMADDBI-CEITWNSISA-N. The full InChI is InChI=1S/C20H14FNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8+,22-19-.
What are the key properties of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).