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

C28H20BrClFNO5S — CID 137170432

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

ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137170432) has the molecular formula C28H20BrClFNO5S and a molecular weight of 616.89 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170432
• Molecular Formula: C28H20BrClFNO5S
• Molecular Weight: 616.89 g/mol
• Exact Mass: 614.99
• IUPAC Name: ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H20BrClFNO5S/c1-2-36-28(35)24-25(33)23(38-27(24)32-26(34)19-5-3-4-6-21(19)30)14-17-9-12-22(20(29)13-17)37-15-16-7-10-18(31)11-8-16/h3-14,33H,2,15H2,1H3/b23-14-,32-27-
• InChIKey: GSOQPZKBOLDXBT-XOUNTWAASA-N
• XLogP: 7.52
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.89
LogP ≤ 5	7.52
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-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 137170432) is ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)S/C1=N\C(=O)c1ccccc1Cl.

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

The InChIKey is GSOQPZKBOLDXBT-XOUNTWAASA-N. The full InChI is InChI=1S/C28H20BrClFNO5S/c1-2-36-28(35)24-25(33)23(38-27(24)32-26(34)19-5-3-4-6-21(19)30)14-17-9-12-22(20(29)13-17)37-15-16-7-10-18(31)11-8-16/h3-14,33H,2,15H2,1H3/b23-14-,32-27-.

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

ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 616.89 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).