ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C27H29NO6S — CID 135708670

IUPACethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2/S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C27H29NO6S/c1-5-15-34-21-14-9-18(16-22(21)32-7-3)17-23-25(29)24(27(30)33-8-4)26(35-23)28-19-10-12-20(13-11-19)31-6-2/h5,9-14,16-17,29H,1,6-8,15H2,2-4H3/b23-17+,28-26-
InChIKeyPGZCTQILHTVUNH-AQBZCYANSA-N
MW495.60 g/mol
LogP6.24
Rot. Bonds11

About ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135708670) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135708670
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Nameethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2/S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C27H29NO6S/c1-5-15-34-21-14-9-18(16-22(21)32-7-3)17-23-25(29)24(27(30)33-8-4)26(35-23)28-19-10-12-20(13-11-19)31-6-2/h5,9-14,16-17,29H,1,6-8,15H2,2-4H3/b23-17+,28-26-
InChIKeyPGZCTQILHTVUNH-AQBZCYANSA-N
XLogP6.24
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5Z)-2-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127
ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022650
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137085810

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 135708670) is ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OCC.
What is the InChIKey of ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is PGZCTQILHTVUNH-AQBZCYANSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-5-15-34-21-14-9-18(16-22(21)32-7-3)17-23-25(29)24(27(30)33-8-4)26(35-23)28-19-10-12-20(13-11-19)31-6-2/h5,9-14,16-17,29H,1,6-8,15H2,2-4H3/b23-17+,28-26-.
What are the key properties of ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135708670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).