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

C21H20BrNO5S — CID 137085683

IUPACethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESC#CCOc1ccc(Br)cc1/C=C1\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C1O
InChIInChI=1S/C21H20BrNO5S/c1-4-7-17(24)23-20-18(21(26)27-6-3)19(25)16(29-20)12-13-11-14(22)8-9-15(13)28-10-5-2/h2,8-9,11-12,25H,4,6-7,10H2,1,3H3/b16-12-,23-20-
InChIKeyIVYUWQLKXOIZTP-MVZWBTKSSA-N
MW478.36 g/mol
LogP4.65
Rot. Bonds7

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

ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (PubChem CID 137085683) has the molecular formula C21H20BrNO5S and a molecular weight of 478.36 g/mol. Its IUPAC name is ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
PubChem CID137085683
Molecular FormulaC21H20BrNO5S
Molecular Weight478.36 g/mol
Exact Mass477.02
IUPAC Nameethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESC#CCOc1ccc(Br)cc1/C=C1\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C1O
InChIInChI=1S/C21H20BrNO5S/c1-4-7-17(24)23-20-18(21(26)27-6-3)19(25)16(29-20)12-13-11-14(22)8-9-15(13)28-10-5-2/h2,8-9,11-12,25H,4,6-7,10H2,1,3H3/b16-12-,23-20-
InChIKeyIVYUWQLKXOIZTP-MVZWBTKSSA-N
XLogP4.65
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137086142
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)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085560
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137026865
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085995
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 137027181
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-2-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (CID 137085683) is ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is C#CCOc1ccc(Br)cc1/C=C1\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C1O.
What is the InChIKey of ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The InChIKey is IVYUWQLKXOIZTP-MVZWBTKSSA-N. The full InChI is InChI=1S/C21H20BrNO5S/c1-4-7-17(24)23-20-18(21(26)27-6-3)19(25)16(29-20)12-13-11-14(22)8-9-15(13)28-10-5-2/h2,8-9,11-12,25H,4,6-7,10H2,1,3H3/b16-12-,23-20-.
What are the key properties of ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate has a molecular weight of 478.36 g/mol, XLogP of 4.65, 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-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).