ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C28H22FNO5S — CID 137170437

About ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170437) has the molecular formula C28H22FNO5S and a molecular weight of 503.55 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170437
• Molecular Formula: C28H22FNO5S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.12
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C28H22FNO5S/c1-2-34-28(33)24-25(31)23(36-27(24)30-26(32)20-8-4-3-5-9-20)16-18-11-13-22(14-12-18)35-17-19-7-6-10-21(29)15-19/h3-16,31H,2,17H2,1H3/b23-16-,30-27-
• InChIKey: KRVINFQWZUXRBQ-FDVPJPDDSA-N
• XLogP: 6.11
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	6.11
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)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170437) is ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\C(=O)c1ccccc1.

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

The InChIKey is KRVINFQWZUXRBQ-FDVPJPDDSA-N. The full InChI is InChI=1S/C28H22FNO5S/c1-2-34-28(33)24-25(31)23(36-27(24)30-26(32)20-8-4-3-5-9-20)16-18-11-13-22(14-12-18)35-17-19-7-6-10-21(29)15-19/h3-16,31H,2,17H2,1H3/b23-16-,30-27-.

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

ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).