ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate

C18H19NO6S — CID 137085565

IUPACethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C18H19NO6S/c1-4-14(21)19-17-15(18(23)25-5-2)16(22)13(26-17)9-10-6-7-11(20)12(8-10)24-3/h6-9,20,22H,4-5H2,1-3H3/b13-9-,19-17-
InChIKeyCIGMGLOXHOJWJT-RNCDLMBZSA-N
MW377.42 g/mol
LogP3.20
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137085565) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
PubChem CID137085565
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C18H19NO6S/c1-4-14(21)19-17-15(18(23)25-5-2)16(22)13(26-17)9-10-6-7-11(20)12(8-10)24-3/h6-9,20,22H,4-5H2,1-3H3/b13-9-,19-17-
InChIKeyCIGMGLOXHOJWJT-RNCDLMBZSA-N
XLogP3.20
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137027267
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
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)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137085810
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate
CID 137027007
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085604

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate (CID 137085565) is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is CIGMGLOXHOJWJT-RNCDLMBZSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-4-14(21)19-17-15(18(23)25-5-2)16(22)13(26-17)9-10-6-7-11(20)12(8-10)24-3/h6-9,20,22H,4-5H2,1-3H3/b13-9-,19-17-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).