ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C25H21Br2Cl2NO5S — CID 137085677

IUPACethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C25H21Br2Cl2NO5S/c1-3-5-20(31)30-24-21(25(33)34-4-2)22(32)19(36-24)11-14-8-15(26)23(16(27)9-14)35-12-13-6-7-17(28)18(29)10-13/h6-11,32H,3-5,12H2,1-2H3/b19-11-,30-24-
InChIKeyDCKNNDLDEPGDQE-AKUHUOBZSA-N
MW678.23 g/mol
LogP8.29
Rot. Bonds8

About ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137085677) has the molecular formula C25H21Br2Cl2NO5S and a molecular weight of 678.23 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137085677
Molecular FormulaC25H21Br2Cl2NO5S
Molecular Weight678.23 g/mol
Exact Mass674.89
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C25H21Br2Cl2NO5S/c1-3-5-20(31)30-24-21(25(33)34-4-2)22(32)19(36-24)11-14-8-15(26)23(16(27)9-14)35-12-13-6-7-17(28)18(29)10-13/h6-11,32H,3-5,12H2,1-2H3/b19-11-,30-24-
InChIKeyDCKNNDLDEPGDQE-AKUHUOBZSA-N
XLogP8.29
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 58.29
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)-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-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-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-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022654
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-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027379
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137085677) is ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is DCKNNDLDEPGDQE-AKUHUOBZSA-N. The full InChI is InChI=1S/C25H21Br2Cl2NO5S/c1-3-5-20(31)30-24-21(25(33)34-4-2)22(32)19(36-24)11-14-8-15(26)23(16(27)9-14)35-12-13-6-7-17(28)18(29)10-13/h6-11,32H,3-5,12H2,1-2H3/b19-11-,30-24-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 678.23 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).