ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

C22H21NO5S — CID 171136038

IUPACethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C22H21NO5S/c1-3-27-17-10-8-15(9-11-17)23-21-19(22(26)28-4-2)20(25)18(29-21)13-14-6-5-7-16(24)12-14/h5-13,24-25H,3-4H2,1-2H3/b18-13?,23-21-
InChIKeyJTNGITLHKTYHIS-DGBSIKRBSA-N
MW411.48 g/mol
LogP4.98
Rot. Bonds6

About ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136038) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136038
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C22H21NO5S/c1-3-27-17-10-8-15(9-11-17)23-21-19(22(26)28-4-2)20(25)18(29-21)13-14-6-5-7-16(24)12-14/h5-13,24-25H,3-4H2,1-2H3/b18-13?,23-21-
InChIKeyJTNGITLHKTYHIS-DGBSIKRBSA-N
XLogP4.98
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135465330
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135697741
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136038) is ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is JTNGITLHKTYHIS-DGBSIKRBSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-3-27-17-10-8-15(9-11-17)23-21-19(22(26)28-4-2)20(25)18(29-21)13-14-6-5-7-16(24)12-14/h5-13,24-25H,3-4H2,1-2H3/b18-13?,23-21-.
What are the key properties of ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).