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

C20H14N2O7S — CID 135940060

IUPACmethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N2O7S/c1-27-20(24)17-18(23)16(8-11-5-6-14-15(7-11)29-10-28-14)30-19(17)21-12-3-2-4-13(9-12)22(25)26/h2-9,23H,10H2,1H3/b16-8+,21-19-
InChIKeyRCMFXSAZIGWMGB-NHWLLTSQSA-N
MW426.41 g/mol
LogP4.13
Rot. Bonds4

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

methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135940060) has the molecular formula C20H14N2O7S and a molecular weight of 426.41 g/mol. Its IUPAC name is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135940060
Molecular FormulaC20H14N2O7S
Molecular Weight426.41 g/mol
Exact Mass426.05
IUPAC Namemethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N2O7S/c1-27-20(24)17-18(23)16(8-11-5-6-14-15(7-11)29-10-28-14)30-19(17)21-12-3-2-4-13(9-12)22(25)26/h2-9,23H,10H2,1H3/b16-8+,21-19-
InChIKeyRCMFXSAZIGWMGB-NHWLLTSQSA-N
XLogP4.13
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940027
methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903704
ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940342
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903706
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate (CID 135940060) is methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is RCMFXSAZIGWMGB-NHWLLTSQSA-N. The full InChI is InChI=1S/C20H14N2O7S/c1-27-20(24)17-18(23)16(8-11-5-6-14-15(7-11)29-10-28-14)30-19(17)21-12-3-2-4-13(9-12)22(25)26/h2-9,23H,10H2,1H3/b16-8+,21-19-.
What are the key properties of methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 426.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135940060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).