ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C20H16BrNO3S — CID 135438926

IUPACethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16BrNO3S/c1-2-25-20(24)17-18(23)16(12-13-7-6-8-14(21)11-13)26-19(17)22-15-9-4-3-5-10-15/h3-12,23H,2H2,1H3/b16-12-,22-19-
InChIKeyRWVSUAAPCVEYQL-AAMDCLCLSA-N
MW430.32 g/mol
LogP5.64
Rot. Bonds4

About ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135438926) has the molecular formula C20H16BrNO3S and a molecular weight of 430.32 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135438926
Molecular FormulaC20H16BrNO3S
Molecular Weight430.32 g/mol
Exact Mass429.00
IUPAC Nameethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16BrNO3S/c1-2-25-20(24)17-18(23)16(12-13-7-6-8-14(21)11-13)26-19(17)22-15-9-4-3-5-10-15/h3-12,23H,2H2,1H3/b16-12-,22-19-
InChIKeyRWVSUAAPCVEYQL-AAMDCLCLSA-N
XLogP5.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643502
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
ethyl (5Z)-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135447353
ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135927064
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135438926) is ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is RWVSUAAPCVEYQL-AAMDCLCLSA-N. The full InChI is InChI=1S/C20H16BrNO3S/c1-2-25-20(24)17-18(23)16(12-13-7-6-8-14(21)11-13)26-19(17)22-15-9-4-3-5-10-15/h3-12,23H,2H2,1H3/b16-12-,22-19-.
What are the key properties of ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 430.32 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).