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

C23H19Cl2NO5S — CID 137171044

IUPACethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H19Cl2NO5S/c1-3-30-20-15(24)10-13(11-16(20)25)12-17-19(27)18(23(29)31-4-2)22(32-17)26-21(28)14-8-6-5-7-9-14/h5-12,27H,3-4H2,1-2H3/b17-12-,26-22-
InChIKeyJETMMUXMUUKSFW-OTNSQLAVSA-N
MW492.38 g/mol
LogP6.09
Rot. Bonds6

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

ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137171044) has the molecular formula C23H19Cl2NO5S and a molecular weight of 492.38 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137171044
Molecular FormulaC23H19Cl2NO5S
Molecular Weight492.38 g/mol
Exact Mass491.04
IUPAC Nameethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H19Cl2NO5S/c1-3-30-20-15(24)10-13(11-16(20)25)12-17-19(27)18(23(29)31-4-2)22(32-17)26-21(28)14-8-6-5-7-9-14/h5-12,27H,3-4H2,1-2H3/b17-12-,26-22-
InChIKeyJETMMUXMUUKSFW-OTNSQLAVSA-N
XLogP6.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 56.09
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-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5Z)-2-benzoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135402601
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-2-benzoylimino-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170742
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135494607
ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135460020
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170939
ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022911
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
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)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137171044) is ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is JETMMUXMUUKSFW-OTNSQLAVSA-N. The full InChI is InChI=1S/C23H19Cl2NO5S/c1-3-30-20-15(24)10-13(11-16(20)25)12-17-19(27)18(23(29)31-4-2)22(32-17)26-21(28)14-8-6-5-7-9-14/h5-12,27H,3-4H2,1-2H3/b17-12-,26-22-.
What are the key properties of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137171044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).