ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

C24H22BrNO5S — CID 137086142

IUPACethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H22BrNO5S/c1-3-20(27)26-23-21(24(29)30-4-2)22(28)19(32-23)13-16-12-17(25)10-11-18(16)31-14-15-8-6-5-7-9-15/h5-13,28H,3-4,14H2,1-2H3/b19-13-,26-23-
InChIKeyUFCQAZXWXHTHLQ-JICKAJHDSA-N
MW516.41 g/mol
LogP5.83
Rot. Bonds7

About ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137086142) has the molecular formula C24H22BrNO5S and a molecular weight of 516.41 g/mol. Its IUPAC name is ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137086142
Molecular FormulaC24H22BrNO5S
Molecular Weight516.41 g/mol
Exact Mass515.04
IUPAC Nameethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H22BrNO5S/c1-3-20(27)26-23-21(24(29)30-4-2)22(28)19(32-23)13-16-12-17(25)10-11-18(16)31-14-15-8-6-5-7-9-15/h5-13,28H,3-4,14H2,1-2H3/b19-13-,26-23-
InChIKeyUFCQAZXWXHTHLQ-JICKAJHDSA-N
XLogP5.83
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.83
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-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027222
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085560
ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120970
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl (5E)-2-benzoylimino-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135781858
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085779
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170624

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137086142) is ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is UFCQAZXWXHTHLQ-JICKAJHDSA-N. The full InChI is InChI=1S/C24H22BrNO5S/c1-3-20(27)26-23-21(24(29)30-4-2)22(28)19(32-23)13-16-12-17(25)10-11-18(16)31-14-15-8-6-5-7-9-15/h5-13,28H,3-4,14H2,1-2H3/b19-13-,26-23-.
What are the key properties of ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 516.41 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137086142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).