ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate

C16H17NO5S — CID 137027181

IUPACethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccco2)C(O)=C1C(=O)OCC
InChIInChI=1S/C16H17NO5S/c1-3-6-12(18)17-15-13(16(20)21-4-2)14(19)11(23-15)9-10-7-5-8-22-10/h5,7-9,19H,3-4,6H2,1-2H3/b11-9-,17-15-
InChIKeyIDGBCJJOSRAIDB-XINOORGGSA-N
MW335.38 g/mol
LogP3.47
Rot. Bonds5

About ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate (PubChem CID 137027181) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
PubChem CID137027181
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Nameethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccco2)C(O)=C1C(=O)OCC
InChIInChI=1S/C16H17NO5S/c1-3-6-12(18)17-15-13(16(20)21-4-2)14(19)11(23-15)9-10-7-5-8-22-10/h5,7-9,19H,3-4,6H2,1-2H3/b11-9-,17-15-
InChIKeyIDGBCJJOSRAIDB-XINOORGGSA-N
XLogP3.47
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.47
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)-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)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085841
ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027341
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054
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
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137085810
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate (CID 137027181) is ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccco2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
The InChIKey is IDGBCJJOSRAIDB-XINOORGGSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-6-12(18)17-15-13(16(20)21-4-2)14(19)11(23-15)9-10-7-5-8-22-10/h5,7-9,19H,3-4,6H2,1-2H3/b11-9-,17-15-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).