ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

C26H26BrNO5S — CID 137085524

IUPACethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C26H26BrNO5S/c1-4-6-22(29)28-25-23(26(31)32-5-2)24(30)21(34-25)14-18-11-12-20(19(27)13-18)33-15-17-9-7-16(3)8-10-17/h7-14,30H,4-6,15H2,1-3H3/b21-14-,28-25-
InChIKeySECUEVWAKZHWIU-ZMSDRGEISA-N
MW544.47 g/mol
LogP6.52
Rot. Bonds8

About ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (PubChem CID 137085524) has the molecular formula C26H26BrNO5S and a molecular weight of 544.47 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
PubChem CID137085524
Molecular FormulaC26H26BrNO5S
Molecular Weight544.47 g/mol
Exact Mass543.07
IUPAC Nameethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C26H26BrNO5S/c1-4-6-22(29)28-25-23(26(31)32-5-2)24(30)21(34-25)14-18-11-12-20(19(27)13-18)33-15-17-9-7-16(3)8-10-17/h7-14,30H,4-6,15H2,1-3H3/b21-14-,28-25-
InChIKeySECUEVWAKZHWIU-ZMSDRGEISA-N
XLogP6.52
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 56.52
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-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027379
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022788
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
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-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022922
ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170432
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-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006
ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137086069

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (CID 137085524) is ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
The InChIKey is SECUEVWAKZHWIU-ZMSDRGEISA-N. The full InChI is InChI=1S/C26H26BrNO5S/c1-4-6-22(29)28-25-23(26(31)32-5-2)24(30)21(34-25)14-18-11-12-20(19(27)13-18)33-15-17-9-7-16(3)8-10-17/h7-14,30H,4-6,15H2,1-3H3/b21-14-,28-25-.
What are the key properties of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate has a molecular weight of 544.47 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).