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

C30H26BrNO6S — CID 137170993

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

ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170993) has the molecular formula C30H26BrNO6S and a molecular weight of 608.51 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170993
• Molecular Formula: C30H26BrNO6S
• Molecular Weight: 608.51 g/mol
• Exact Mass: 607.07
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-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(OC)c2)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C30H26BrNO6S/c1-4-37-30(35)25-26(33)24(39-29(25)32-28(34)21-8-6-5-7-9-21)16-20-14-22(31)27(23(15-20)36-3)38-17-19-12-10-18(2)11-13-19/h5-16,33H,4,17H2,1-3H3/b24-16-,32-29-
• InChIKey: CJQOVBIOESQQDJ-XXGXLLGDSA-N
• XLogP: 7.05
• 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	608.51
LogP ≤ 5	7.05
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170993) is ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-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(OC)c2)S/C1=N\C(=O)c1ccccc1.

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

The InChIKey is CJQOVBIOESQQDJ-XXGXLLGDSA-N. The full InChI is InChI=1S/C30H26BrNO6S/c1-4-37-30(35)25-26(33)24(39-29(25)32-28(34)21-8-6-5-7-9-21)16-20-14-22(31)27(23(15-20)36-3)38-17-19-12-10-18(2)11-13-19/h5-16,33H,4,17H2,1-3H3/b24-16-,32-29-.

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

ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 608.51 g/mol, XLogP of 7.05, 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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).