ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

C20H22BrNO5S — CID 137027124

IUPACethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(Br)ccc2OCC)C(O)=C1C(=O)OCC
InChIInChI=1S/C20H22BrNO5S/c1-4-7-16(23)22-19-17(20(25)27-6-3)18(24)15(28-19)11-12-10-13(21)8-9-14(12)26-5-2/h8-11,24H,4-7H2,1-3H3/b15-11-,22-19-
InChIKeyWFUTVBGGXLVUIT-LRGRZJDESA-N
MW468.37 g/mol
LogP5.04
Rot. Bonds7

About ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (PubChem CID 137027124) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
PubChem CID137027124
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Nameethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(Br)ccc2OCC)C(O)=C1C(=O)OCC
InChIInChI=1S/C20H22BrNO5S/c1-4-7-16(23)22-19-17(20(25)27-6-3)18(24)15(28-19)11-12-10-13(21)8-9-14(12)26-5-2/h8-11,24H,4-7H2,1-3H3/b15-11-,22-19-
InChIKeyWFUTVBGGXLVUIT-LRGRZJDESA-N
XLogP5.04
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137086142
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085995
ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085841
ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027222
ethyl (5Z)-2-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085560
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085604
ethyl (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (CID 137027124) is ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2cc(Br)ccc2OCC)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The InChIKey is WFUTVBGGXLVUIT-LRGRZJDESA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-4-7-16(23)22-19-17(20(25)27-6-3)18(24)15(28-19)11-12-10-13(21)8-9-14(12)26-5-2/h8-11,24H,4-7H2,1-3H3/b15-11-,22-19-.
What are the key properties of ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate has a molecular weight of 468.37 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).