ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C21H16BrNO5S — CID 135675098

IUPACethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C21H16BrNO5S/c1-2-26-21(25)18-19(24)17(29-20(18)23-13-6-4-3-5-7-13)9-12-8-15-16(10-14(12)22)28-11-27-15/h3-10,24H,2,11H2,1H3/b17-9+,23-20-
InChIKeyOUWZZVWRHBPFRZ-FGVPMPITSA-N
MW474.33 g/mol
LogP5.37
Rot. Bonds4

About ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135675098) has the molecular formula C21H16BrNO5S and a molecular weight of 474.33 g/mol. Its IUPAC name is ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135675098
Molecular FormulaC21H16BrNO5S
Molecular Weight474.33 g/mol
Exact Mass472.99
IUPAC Nameethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C21H16BrNO5S/c1-2-26-21(25)18-19(24)17(29-20(18)23-13-6-4-3-5-7-13)9-12-8-15-16(10-14(12)22)28-11-27-15/h3-10,24H,2,11H2,1H3/b17-9+,23-20-
InChIKeyOUWZZVWRHBPFRZ-FGVPMPITSA-N
XLogP5.37
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.37
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 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120458
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940342
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121238
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495531

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135675098) is ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is OUWZZVWRHBPFRZ-FGVPMPITSA-N. The full InChI is InChI=1S/C21H16BrNO5S/c1-2-26-21(25)18-19(24)17(29-20(18)23-13-6-4-3-5-7-13)9-12-8-15-16(10-14(12)22)28-11-27-15/h3-10,24H,2,11H2,1H3/b17-9+,23-20-.
What are the key properties of ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 474.33 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135675098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).