methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C20H15NO5S — CID 135495531

IUPACmethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C20H15NO5S/c1-24-20(23)17-18(22)16(27-19(17)21-13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)26-11-25-14/h2-10,22H,11H2,1H3/b16-10+,21-19-
InChIKeyDZUIOLPQWWSQLA-JSDDMWTDSA-N
MW381.41 g/mol
LogP4.22
Rot. Bonds3

About methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate

methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135495531) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135495531
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C20H15NO5S/c1-24-20(23)17-18(22)16(27-19(17)21-13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)26-11-25-14/h2-10,22H,11H2,1H3/b16-10+,21-19-
InChIKeyDZUIOLPQWWSQLA-JSDDMWTDSA-N
XLogP4.22
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135495531) is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1.
What is the InChIKey of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is DZUIOLPQWWSQLA-JSDDMWTDSA-N. The full InChI is InChI=1S/C20H15NO5S/c1-24-20(23)17-18(22)16(27-19(17)21-13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)26-11-25-14/h2-10,22H,11H2,1H3/b16-10+,21-19-.
What are the key properties of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 4.22, 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)-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135495531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).