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

C29H23BrFNO6S — CID 137170663

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

ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170663) has the molecular formula C29H23BrFNO6S and a molecular weight of 612.47 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170663
• Molecular Formula: C29H23BrFNO6S
• Molecular Weight: 612.47 g/mol
• Exact Mass: 611.04
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C29H23BrFNO6S/c1-3-37-29(35)24-25(33)23(39-28(24)32-27(34)19-7-5-4-6-8-19)15-18-13-21(30)26(22(14-18)36-2)38-16-17-9-11-20(31)12-10-17/h4-15,33H,3,16H2,1-2H3/b23-15-,32-28-
• InChIKey: NNFULWTVMHYYCU-UCFVSWACSA-N
• XLogP: 6.88
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.47
LogP ≤ 5	6.88
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)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170663) is ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\C(=O)c1ccccc1.

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

The InChIKey is NNFULWTVMHYYCU-UCFVSWACSA-N. The full InChI is InChI=1S/C29H23BrFNO6S/c1-3-37-29(35)24-25(33)23(39-28(24)32-27(34)19-7-5-4-6-8-19)15-18-13-21(30)26(22(14-18)36-2)38-16-17-9-11-20(31)12-10-17/h4-15,33H,3,16H2,1-2H3/b23-15-,32-28-.

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

ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 612.47 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).