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

C22H20N2O5S — CID 135508661

IUPACethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(CC)cc2)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O5S/c1-3-14-5-7-15(8-6-14)13-18-20(25)19(22(26)29-4-2)21(30-18)23-16-9-11-17(12-10-16)24(27)28/h5-13,25H,3-4H2,1-2H3/b18-13?,23-21-
InChIKeyKBDHZBUJDPDSHL-DGBSIKRBSA-N
MW424.48 g/mol
LogP5.35
Rot. Bonds6

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

ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate (PubChem CID 135508661) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
PubChem CID135508661
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Nameethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(CC)cc2)S/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O5S/c1-3-14-5-7-15(8-6-14)13-18-20(25)19(22(26)29-4-2)21(30-18)23-16-9-11-17(12-10-16)24(27)28/h5-13,25H,3-4H2,1-2H3/b18-13?,23-21-
InChIKeyKBDHZBUJDPDSHL-DGBSIKRBSA-N
XLogP5.35
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135492239
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135447166
ethyl (5E)-4-hydroxy-5-[(6-methyl-2-pyridinyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135940261
ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 136650218
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate (CID 135508661) is ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(CC)cc2)S/C1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
The InChIKey is KBDHZBUJDPDSHL-DGBSIKRBSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-14-5-7-15(8-6-14)13-18-20(25)19(22(26)29-4-2)21(30-18)23-16-9-11-17(12-10-16)24(27)28/h5-13,25H,3-4H2,1-2H3/b18-13?,23-21-.
What are the key properties of ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate?
ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135508661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).