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

C21H15Cl2NO5S — CID 137170816

IUPACethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C21H15Cl2NO5S/c1-2-29-21(28)16-18(26)15(10-11-8-13(22)17(25)14(23)9-11)30-20(16)24-19(27)12-6-4-3-5-7-12/h3-10,25-26H,2H2,1H3/b15-10-,24-20-
InChIKeyISCOCCVJUUMEFN-KLRSOGAQSA-N
MW464.33 g/mol
LogP5.40
Rot. Bonds4

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

ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170816) has the molecular formula C21H15Cl2NO5S and a molecular weight of 464.33 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137170816
Molecular FormulaC21H15Cl2NO5S
Molecular Weight464.33 g/mol
Exact Mass463.00
IUPAC Nameethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C21H15Cl2NO5S/c1-2-29-21(28)16-18(26)15(10-11-8-13(22)17(25)14(23)9-11)30-20(16)24-19(27)12-6-4-3-5-7-12/h3-10,25-26H,2H2,1H3/b15-10-,24-20-
InChIKeyISCOCCVJUUMEFN-KLRSOGAQSA-N
XLogP5.40
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
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-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135521866
ethyl 2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135449676
ethyl (5Z)-2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135521863
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-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170939
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170816) is ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is ISCOCCVJUUMEFN-KLRSOGAQSA-N. The full InChI is InChI=1S/C21H15Cl2NO5S/c1-2-29-21(28)16-18(26)15(10-11-8-13(22)17(25)14(23)9-11)30-20(16)24-19(27)12-6-4-3-5-7-12/h3-10,25-26H,2H2,1H3/b15-10-,24-20-.
What are the key properties of ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 464.33 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 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-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).