ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate

C20H21NO7S — CID 137085779

IUPACethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\C(=O)CC
InChIInChI=1S/C20H21NO7S/c1-4-15(22)21-19-17(20(25)27-5-2)18(24)14(29-19)10-12-8-6-7-9-13(12)28-11-16(23)26-3/h6-10,24H,4-5,11H2,1-3H3/b14-10-,21-19-
InChIKeyGEWYLPKXWBFSNZ-YGHKNVJASA-N
MW419.46 g/mol
LogP3.04
Rot. Bonds7

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

ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137085779) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
PubChem CID137085779
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Nameethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\C(=O)CC
InChIInChI=1S/C20H21NO7S/c1-4-15(22)21-19-17(20(25)27-5-2)18(24)14(29-19)10-12-8-6-7-9-13(12)28-11-16(23)26-3/h6-10,24H,4-5,11H2,1-3H3/b14-10-,21-19-
InChIKeyGEWYLPKXWBFSNZ-YGHKNVJASA-N
XLogP3.04
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085841
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)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137792
2-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027117
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170686
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate (CID 137085779) is ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is GEWYLPKXWBFSNZ-YGHKNVJASA-N. The full InChI is InChI=1S/C20H21NO7S/c1-4-15(22)21-19-17(20(25)27-5-2)18(24)14(29-19)10-12-8-6-7-9-13(12)28-11-16(23)26-3/h6-10,24H,4-5,11H2,1-3H3/b14-10-,21-19-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).