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

C29H22BrCl2NO6S — CID 137170438

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

ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170438) has the molecular formula C29H22BrCl2NO6S and a molecular weight of 663.37 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170438
• Molecular Formula: C29H22BrCl2NO6S
• Molecular Weight: 663.37 g/mol
• Exact Mass: 660.97
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C29H22BrCl2NO6S/c1-3-38-29(36)25-26(34)24(40-28(25)33-27(35)16-7-5-4-6-8-16)12-18-11-22(37-2)23(14-20(18)30)39-15-17-9-10-19(31)13-21(17)32/h4-14,34H,3,15H2,1-2H3/b24-12-,33-28-
• InChIKey: UICBRRHLEARALT-ZULGAGBBSA-N
• XLogP: 8.05
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.37
LogP ≤ 5	8.05
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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170438) is ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)S/C1=N\C(=O)c1ccccc1.

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

The InChIKey is UICBRRHLEARALT-ZULGAGBBSA-N. The full InChI is InChI=1S/C29H22BrCl2NO6S/c1-3-38-29(36)25-26(34)24(40-28(25)33-27(35)16-7-5-4-6-8-16)12-18-11-22(37-2)23(14-20(18)30)39-15-17-9-10-19(31)13-21(17)32/h4-14,34H,3,15H2,1-2H3/b24-12-,33-28-.

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

ethyl (5Z)-2-benzoylimino-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 663.37 g/mol, XLogP of 8.05, 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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).