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

C20H16N2O7S — CID 135903704

IUPACmethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7S/c1-28-15-7-6-11(8-14(15)23)9-16-18(24)17(20(25)29-2)19(30-16)21-12-4-3-5-13(10-12)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-
InChIKeyHGCAUBVJTLICFN-RMMZIZBISA-N
MW428.42 g/mol
LogP4.11
Rot. Bonds5

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

methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135903704) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135903704
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Namemethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7S/c1-28-15-7-6-11(8-14(15)23)9-16-18(24)17(20(25)29-2)19(30-16)21-12-4-3-5-13(10-12)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-
InChIKeyHGCAUBVJTLICFN-RMMZIZBISA-N
XLogP4.11
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135940060
methyl (5E)-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135903706
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl (5E)-5-[(3-cyanophenyl)methylidene]-2-(3,4-dimethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940075
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495021
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135446203

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate (CID 135903704) is methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is HGCAUBVJTLICFN-RMMZIZBISA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-28-15-7-6-11(8-14(15)23)9-16-18(24)17(20(25)29-2)19(30-16)21-12-4-3-5-13(10-12)22(26)27/h3-10,23-24H,1-2H3/b16-9+,21-19-.
What are the key properties of methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate?
methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135903704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).