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

C25H21BrN2O5S — CID 137085560

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

ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137085560) has the molecular formula C25H21BrN2O5S and a molecular weight of 541.42 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
• PubChem CID: 137085560
• Molecular Formula: C25H21BrN2O5S
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.04
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)S/C1=N\C(=O)CC
• InChI: InChI=1S/C25H21BrN2O5S/c1-3-21(29)28-24-22(25(31)32-4-2)23(30)20(34-24)12-17-11-18(26)9-10-19(17)33-14-16-8-6-5-7-15(16)13-27/h5-12,30H,3-4,14H2,1-2H3/b20-12-,28-24-
• InChIKey: ZYDVPXAYQXGZLC-KHDOJOCFSA-N
• XLogP: 5.70
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137085560) is ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)S/C1=N\C(=O)CC.

What is the InChIKey of ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?

The InChIKey is ZYDVPXAYQXGZLC-KHDOJOCFSA-N. The full InChI is InChI=1S/C25H21BrN2O5S/c1-3-21(29)28-24-22(25(31)32-4-2)23(30)20(34-24)12-17-11-18(26)9-10-19(17)33-14-16-8-6-5-7-15(16)13-27/h5-12,30H,3-4,14H2,1-2H3/b20-12-,28-24-.

What are the key properties of ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 541.42 g/mol, XLogP of 5.70, 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-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137085560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).