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

C29H23Br2NO5S — CID 137170951

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

ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170951) has the molecular formula C29H23Br2NO5S and a molecular weight of 657.38 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170951
• Molecular Formula: C29H23Br2NO5S
• Molecular Weight: 657.38 g/mol
• Exact Mass: 654.97
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C29H23Br2NO5S/c1-3-36-29(35)24-25(33)23(38-28(24)32-27(34)20-7-5-4-6-8-20)15-19-13-21(30)26(22(31)14-19)37-16-18-11-9-17(2)10-12-18/h4-15,33H,3,16H2,1-2H3/b23-15-,32-28-
• InChIKey: JTEQADIZTFMSCA-UCFVSWACSA-N
• XLogP: 7.80
• 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	657.38
LogP ≤ 5	7.80
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-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170951) is ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

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

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

The InChIKey is JTEQADIZTFMSCA-UCFVSWACSA-N. The full InChI is InChI=1S/C29H23Br2NO5S/c1-3-36-29(35)24-25(33)23(38-28(24)32-27(34)20-7-5-4-6-8-20)15-19-13-21(30)26(22(31)14-19)37-16-18-11-9-17(2)10-12-18/h4-15,33H,3,16H2,1-2H3/b23-15-,32-28-.

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

ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 657.38 g/mol, XLogP of 7.80, 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-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).