ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C22H19Cl2NO5S — CID 137027341

IUPACethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(O)=C1C(=O)OCC
InChIInChI=1S/C22H19Cl2NO5S/c1-3-5-18(26)25-21-19(22(28)29-4-2)20(27)17(31-21)11-13-7-9-16(30-13)12-6-8-14(23)15(24)10-12/h6-11,27H,3-5H2,1-2H3/b17-11-,25-21-
InChIKeyUYODTDHFZOSWQF-SSUNUJTHSA-N
MW480.37 g/mol
LogP6.44
Rot. Bonds6

About ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137027341) has the molecular formula C22H19Cl2NO5S and a molecular weight of 480.37 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137027341
Molecular FormulaC22H19Cl2NO5S
Molecular Weight480.37 g/mol
Exact Mass479.04
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(O)=C1C(=O)OCC
InChIInChI=1S/C22H19Cl2NO5S/c1-3-5-18(26)25-21-19(22(28)29-4-2)20(27)17(31-21)11-13-7-9-16(30-13)12-6-8-14(23)15(24)10-12/h6-11,27H,3-5H2,1-2H3/b17-11-,25-21-
InChIKeyUYODTDHFZOSWQF-SSUNUJTHSA-N
XLogP6.44
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.44
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

2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 137120534
ethyl (5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170457
ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 137027181
ethyl (5Z)-2-butanoylimino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085677
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 137170817
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006
ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137130997
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085554
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137027341) is ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is UYODTDHFZOSWQF-SSUNUJTHSA-N. The full InChI is InChI=1S/C22H19Cl2NO5S/c1-3-5-18(26)25-21-19(22(28)29-4-2)20(27)17(31-21)11-13-7-9-16(30-13)12-6-8-14(23)15(24)10-12/h6-11,27H,3-5H2,1-2H3/b17-11-,25-21-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 6.44, 6 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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).