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

C24H20Br2ClNO5S — CID 137027298

IUPACethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H20Br2ClNO5S/c1-3-19(29)28-23-20(24(31)32-4-2)21(30)18(34-23)11-14-9-16(25)22(17(26)10-14)33-12-13-5-7-15(27)8-6-13/h5-11,30H,3-4,12H2,1-2H3/b18-11-,28-23-
InChIKeyXHESJXDEZPZICY-XVLGFRDPSA-N
MW629.75 g/mol
LogP7.24
Rot. Bonds7

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

ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027298) has the molecular formula C24H20Br2ClNO5S and a molecular weight of 629.75 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137027298
Molecular FormulaC24H20Br2ClNO5S
Molecular Weight629.75 g/mol
Exact Mass626.91
IUPAC Nameethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H20Br2ClNO5S/c1-3-19(29)28-23-20(24(31)32-4-2)21(30)18(34-23)11-14-9-16(25)22(17(26)10-14)33-12-13-5-7-15(27)8-6-13/h5-11,30H,3-4,12H2,1-2H3/b18-11-,28-23-
InChIKeyXHESJXDEZPZICY-XVLGFRDPSA-N
XLogP7.24
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085677
ethyl (5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085947
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170758
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027298) is ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is XHESJXDEZPZICY-XVLGFRDPSA-N. The full InChI is InChI=1S/C24H20Br2ClNO5S/c1-3-19(29)28-23-20(24(31)32-4-2)21(30)18(34-23)11-14-9-16(25)22(17(26)10-14)33-12-13-5-7-15(27)8-6-13/h5-11,30H,3-4,12H2,1-2H3/b18-11-,28-23-.
What are the key properties of ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 629.75 g/mol, XLogP of 7.24, 7 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-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).