ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C20H16BrNO4S — CID 135510429

IUPACethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(Br)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-15(23)14(21)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3/b16-11?,22-19-
InChIKeyBFYFLCSTSFAMLD-CMXVFSGJSA-N
MW446.32 g/mol
LogP5.35
Rot. Bonds4

About ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135510429) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135510429
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Nameethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(Br)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-15(23)14(21)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3/b16-11?,22-19-
InChIKeyBFYFLCSTSFAMLD-CMXVFSGJSA-N
XLogP5.35
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
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-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022563
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135927064
ethyl (5Z)-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135447353

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135510429) is ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(O)c(Br)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is BFYFLCSTSFAMLD-CMXVFSGJSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-15(23)14(21)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3/b16-11?,22-19-.
What are the key properties of ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 446.32 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135510429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).