ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C30H26BrNO6S — CID 137137853

IUPACethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C30H26BrNO6S/c1-3-36-23-16-20(15-22(31)27(23)38-18-19-11-7-5-8-12-19)17-24-26(33)25(30(35)37-4-2)29(39-24)32-28(34)21-13-9-6-10-14-21/h5-17,33H,3-4,18H2,1-2H3/b24-17-,32-29-
InChIKeyRAAAEKYHZBZCHU-DQCKSVFJSA-N
MW608.51 g/mol
LogP7.13
Rot. Bonds9

About ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137137853) has the molecular formula C30H26BrNO6S and a molecular weight of 608.51 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137137853
Molecular FormulaC30H26BrNO6S
Molecular Weight608.51 g/mol
Exact Mass607.07
IUPAC Nameethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C30H26BrNO6S/c1-3-36-23-16-20(15-22(31)27(23)38-18-19-11-7-5-8-12-19)17-24-26(33)25(30(35)37-4-2)29(39-24)32-28(34)21-13-9-6-10-14-21/h5-17,33H,3-4,18H2,1-2H3/b24-17-,32-29-
InChIKeyRAAAEKYHZBZCHU-DQCKSVFJSA-N
XLogP7.13
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170993
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
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-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170663
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170612
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135498874
ethyl (5Z)-2-benzoylimino-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170742
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
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-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-benzoylimino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170638

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137137853) is ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is RAAAEKYHZBZCHU-DQCKSVFJSA-N. The full InChI is InChI=1S/C30H26BrNO6S/c1-3-36-23-16-20(15-22(31)27(23)38-18-19-11-7-5-8-12-19)17-24-26(33)25(30(35)37-4-2)29(39-24)32-28(34)21-13-9-6-10-14-21/h5-17,33H,3-4,18H2,1-2H3/b24-17-,32-29-.
What are the key properties of ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 608.51 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137137853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).