ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate

C19H19NO4S — CID 137086108

IUPACethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/C=C/c2ccccc2)S/C1=N\C(=O)CC
InChIInChI=1S/C19H19NO4S/c1-3-15(21)20-18-16(19(23)24-4-2)17(22)14(25-18)12-8-11-13-9-6-5-7-10-13/h5-12,22H,3-4H2,1-2H3/b11-8+,14-12-,20-18-
InChIKeyFKWWSUMLMJZJNO-LIEDRFNJSA-N
MW357.43 g/mol
LogP4.04
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137086108) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate
PubChem CID137086108
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/C=C/c2ccccc2)S/C1=N\C(=O)CC
InChIInChI=1S/C19H19NO4S/c1-3-15(21)20-18-16(19(23)24-4-2)17(22)14(25-18)12-8-11-13-9-6-5-7-10-13/h5-12,22H,3-4H2,1-2H3/b11-8+,14-12-,20-18-
InChIKeyFKWWSUMLMJZJNO-LIEDRFNJSA-N
XLogP4.04
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135465287
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085947
ethyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027117
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate
CID 137027007
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137086142
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085779
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137026970

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate (CID 137086108) is ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/C=C/c2ccccc2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is FKWWSUMLMJZJNO-LIEDRFNJSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-15(21)20-18-16(19(23)24-4-2)17(22)14(25-18)12-8-11-13-9-6-5-7-10-13/h5-12,22H,3-4H2,1-2H3/b11-8+,14-12-,20-18-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137086108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).