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

C19H19Cl2NO5S — CID 137027458

IUPACethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C19H19Cl2NO5S/c1-4-14(23)22-18-15(19(25)27-6-3)16(24)13(28-18)9-10-7-11(20)17(26-5-2)12(21)8-10/h7-9,24H,4-6H2,1-3H3/b13-9-,22-18-
InChIKeySPWABJWXSSQKHU-WQQHYNOMSA-N
MW444.34 g/mol
LogP5.19
Rot. Bonds6

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

ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027458) has the molecular formula C19H19Cl2NO5S and a molecular weight of 444.34 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137027458
Molecular FormulaC19H19Cl2NO5S
Molecular Weight444.34 g/mol
Exact Mass443.04
IUPAC Nameethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C19H19Cl2NO5S/c1-4-14(23)22-18-15(19(25)27-6-3)16(24)13(28-18)9-10-7-11(20)17(26-5-2)12(21)8-10/h7-9,24H,4-6H2,1-3H3/b13-9-,22-18-
InChIKeySPWABJWXSSQKHU-WQQHYNOMSA-N
XLogP5.19
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137026970
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085947
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006
ethyl (5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027298
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027185
ethyl (5Z)-2-butanoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086086
ethyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027117
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027458) is ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is SPWABJWXSSQKHU-WQQHYNOMSA-N. The full InChI is InChI=1S/C19H19Cl2NO5S/c1-4-14(23)22-18-15(19(25)27-6-3)16(24)13(28-18)9-10-7-11(20)17(26-5-2)12(21)8-10/h7-9,24H,4-6H2,1-3H3/b13-9-,22-18-.
What are the key properties of ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 444.34 g/mol, XLogP of 5.19, 6 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-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).