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

C21H18N2O7S — CID 135510394

IUPACethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7S/c1-3-30-21(26)17-19(25)16(11-12-5-4-6-15(29-2)18(12)24)31-20(17)22-13-7-9-14(10-8-13)23(27)28/h4-11,24-25H,3H2,1-2H3/b16-11?,22-20-
InChIKeyIOEOYPPMAWULRR-LIDQHXHXSA-N
MW442.45 g/mol
LogP4.50
Rot. Bonds6

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

ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135510394) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135510394
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Nameethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7S/c1-3-30-21(26)17-19(25)16(11-12-5-4-6-15(29-2)18(12)24)31-20(17)22-13-7-9-14(10-8-13)23(27)28/h4-11,24-25H,3H2,1-2H3/b16-11?,22-20-
InChIKeyIOEOYPPMAWULRR-LIDQHXHXSA-N
XLogP4.50
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate (CID 135510394) is ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2O)S/C1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is IOEOYPPMAWULRR-LIDQHXHXSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-3-30-21(26)17-19(25)16(11-12-5-4-6-15(29-2)18(12)24)31-20(17)22-13-7-9-14(10-8-13)23(27)28/h4-11,24-25H,3H2,1-2H3/b16-11?,22-20-.
What are the key properties of ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135510394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).