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

C20H16N2O6S — CID 135903706

IUPACmethyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(C)cc2O)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S/c1-11-6-7-12(15(23)8-11)9-16-18(24)17(20(25)28-2)19(29-16)21-13-4-3-5-14(10-13)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-
InChIKeyNOVXZEKJELDRAA-RMMZIZBISA-N
MW412.42 g/mol
LogP4.41
Rot. Bonds4

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

methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135903706) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135903706
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Namemethyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(C)cc2O)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S/c1-11-6-7-12(15(23)8-11)9-16-18(24)17(20(25)28-2)19(29-16)21-13-4-3-5-14(10-13)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-
InChIKeyNOVXZEKJELDRAA-RMMZIZBISA-N
XLogP4.41
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
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
methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136213
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
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-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate (CID 135903706) is methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(C)cc2O)S/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is NOVXZEKJELDRAA-RMMZIZBISA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-11-6-7-12(15(23)8-11)9-16-18(24)17(20(25)28-2)19(29-16)21-13-4-3-5-14(10-13)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-.
What are the key properties of methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135903706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).