ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate

C33H32BrNO5S — CID 135628170

About ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135628170) has the molecular formula C33H32BrNO5S and a molecular weight of 634.59 g/mol. Its IUPAC name is ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 135628170
• Molecular Formula: C33H32BrNO5S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 633.12
• IUPAC Name: ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H32BrNO5S/c1-6-39-32(38)28-29(36)27(41-31(28)35-30(37)22-11-13-24(14-12-22)33(3,4)5)18-23-17-25(34)15-16-26(23)40-19-21-9-7-20(2)8-10-21/h7-18,36H,6,19H2,1-5H3/b27-18+,35-31-
• InChIKey: KEYRFDGSTZFHIB-YSLXYAOOSA-N
• XLogP: 8.34
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	8.34
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 (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 135628170) is ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The InChIKey is KEYRFDGSTZFHIB-YSLXYAOOSA-N. The full InChI is InChI=1S/C33H32BrNO5S/c1-6-39-32(38)28-29(36)27(41-31(28)35-30(37)22-11-13-24(14-12-22)33(3,4)5)18-23-17-25(34)15-16-26(23)40-19-21-9-7-20(2)8-10-21/h7-18,36H,6,19H2,1-5H3/b27-18+,35-31-.

What are the key properties of ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate?

ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 634.59 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135628170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).