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

C24H21BrFNO5S — CID 137027222

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

ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027222) has the molecular formula C24H21BrFNO5S and a molecular weight of 534.40 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
• PubChem CID: 137027222
• Molecular Formula: C24H21BrFNO5S
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.03
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)S/C1=N\C(=O)CC
• InChI: InChI=1S/C24H21BrFNO5S/c1-3-20(28)27-23-21(24(30)31-4-2)22(29)19(33-23)12-15-11-16(25)8-9-18(15)32-13-14-6-5-7-17(26)10-14/h5-12,29H,3-4,13H2,1-2H3/b19-12-,27-23-
• InChIKey: RKJBYOVHXJDVKY-YGRFHKKUSA-N
• XLogP: 5.97
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027222) is ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)S/C1=N\C(=O)CC.

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

The InChIKey is RKJBYOVHXJDVKY-YGRFHKKUSA-N. The full InChI is InChI=1S/C24H21BrFNO5S/c1-3-20(28)27-23-21(24(30)31-4-2)22(29)19(33-23)12-15-11-16(25)8-9-18(15)32-13-14-6-5-7-17(26)10-14/h5-12,29H,3-4,13H2,1-2H3/b19-12-,27-23-.

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

ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 534.40 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).