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

C20H22BrNO6S — CID 137085604

IUPACethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OC)cc2Br)S/C1=N\C(=O)CC
InChIInChI=1S/C20H22BrNO6S/c1-5-16(23)22-19-17(20(25)28-7-3)18(24)15(29-19)9-11-8-14(27-6-2)13(26-4)10-12(11)21/h8-10,24H,5-7H2,1-4H3/b15-9-,22-19-
InChIKeyGLSLLZOYRIJPAV-AMBFINAXSA-N
MW484.37 g/mol
LogP4.65
Rot. Bonds7

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

ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137085604) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137085604
Molecular FormulaC20H22BrNO6S
Molecular Weight484.37 g/mol
Exact Mass483.04
IUPAC Nameethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OC)cc2Br)S/C1=N\C(=O)CC
InChIInChI=1S/C20H22BrNO6S/c1-5-16(23)22-19-17(20(25)28-7-3)18(24)15(29-19)9-11-8-14(27-6-2)13(26-4)10-12(11)21/h8-10,24H,5-7H2,1-4H3/b15-9-,22-19-
InChIKeyGLSLLZOYRIJPAV-AMBFINAXSA-N
XLogP4.65
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137086069
ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137792
ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170366
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170686
ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170783
ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120458
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170624
ethyl (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027096
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121238

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137085604) is ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OC)cc2Br)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is GLSLLZOYRIJPAV-AMBFINAXSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-5-16(23)22-19-17(20(25)28-7-3)18(24)15(29-19)9-11-8-14(27-6-2)13(26-4)10-12(11)21/h8-10,24H,5-7H2,1-4H3/b15-9-,22-19-.
What are the key properties of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137085604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).