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

C18H17I2NO5S — CID 137027096

IUPACethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)cc(I)c2OC)S/C1=N\C(=O)CC
InChIInChI=1S/C18H17I2NO5S/c1-4-13(22)21-17-14(18(24)26-5-2)15(23)12(27-17)7-9-6-10(19)8-11(20)16(9)25-3/h6-8,23H,4-5H2,1-3H3/b12-7-,21-17-
InChIKeyONCNGSGIHIVOJW-MLTVIAHUSA-N
MW613.21 g/mol
LogP4.70
Rot. Bonds5

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

ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027096) has the molecular formula C18H17I2NO5S and a molecular weight of 613.21 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137027096
Molecular FormulaC18H17I2NO5S
Molecular Weight613.21 g/mol
Exact Mass612.89
IUPAC Nameethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)cc(I)c2OC)S/C1=N\C(=O)CC
InChIInChI=1S/C18H17I2NO5S/c1-4-13(22)21-17-14(18(24)26-5-2)15(23)12(27-17)7-9-6-10(19)8-11(20)16(9)25-3/h6-8,23H,4-5H2,1-3H3/b12-7-,21-17-
InChIKeyONCNGSGIHIVOJW-MLTVIAHUSA-N
XLogP4.70
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137027267
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085604
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234
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)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085779
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027096) is ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(I)cc(I)c2OC)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is ONCNGSGIHIVOJW-MLTVIAHUSA-N. The full InChI is InChI=1S/C18H17I2NO5S/c1-4-13(22)21-17-14(18(24)26-5-2)15(23)12(27-17)7-9-6-10(19)8-11(20)16(9)25-3/h6-8,23H,4-5H2,1-3H3/b12-7-,21-17-.
What are the key properties of ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 613.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).