ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

C27H24BrNO5S — CID 137130997

IUPACethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Br)c(C)c3)o2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C27H24BrNO5S/c1-4-32-19-9-7-18(8-10-19)29-26-24(27(31)33-5-2)25(30)23(35-26)15-20-11-13-22(34-20)17-6-12-21(28)16(3)14-17/h6-15,30H,4-5H2,1-3H3/b23-15-,29-26-
InChIKeyURGJQGGGKVLPLF-PJRYGUNSSA-N
MW554.46 g/mol
LogP7.61
Rot. Bonds7

About ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137130997) has the molecular formula C27H24BrNO5S and a molecular weight of 554.46 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID137130997
Molecular FormulaC27H24BrNO5S
Molecular Weight554.46 g/mol
Exact Mass553.06
IUPAC Nameethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Br)c(C)c3)o2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C27H24BrNO5S/c1-4-32-19-9-7-18(8-10-19)29-26-24(27(31)33-5-2)25(30)23(35-26)15-20-11-13-22(34-20)17-6-12-21(28)16(3)14-17/h6-15,30H,4-5H2,1-3H3/b23-15-,29-26-
InChIKeyURGJQGGGKVLPLF-PJRYGUNSSA-N
XLogP7.61
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 137120534
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135447166
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135675086
ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027341
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 137130997) is ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Br)c(C)c3)o2)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is URGJQGGGKVLPLF-PJRYGUNSSA-N. The full InChI is InChI=1S/C27H24BrNO5S/c1-4-32-19-9-7-18(8-10-19)29-26-24(27(31)33-5-2)25(30)23(35-26)15-20-11-13-22(34-20)17-6-12-21(28)16(3)14-17/h6-15,30H,4-5H2,1-3H3/b23-15-,29-26-.
What are the key properties of ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 554.46 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137130997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).