ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C28H23BrINO5S — CID 137121238

About ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121238) has the molecular formula C28H23BrINO5S and a molecular weight of 692.37 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137121238
• Molecular Formula: C28H23BrINO5S
• Molecular Weight: 692.37 g/mol
• Exact Mass: 690.95
• IUPAC Name: ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCc3ccc(I)cc3)cc2Br)S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H23BrINO5S/c1-3-35-28(33)25-26(32)24(37-27(25)31-20-7-5-4-6-8-20)14-18-13-22(34-2)23(15-21(18)29)36-16-17-9-11-19(30)12-10-17/h4-15,32H,3,16H2,1-2H3/b24-14-,31-27-
• InChIKey: QOIUULPDGBRDTB-HSQGGINXSA-N
• XLogP: 7.83
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.37
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121238) is ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCc3ccc(I)cc3)cc2Br)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is QOIUULPDGBRDTB-HSQGGINXSA-N. The full InChI is InChI=1S/C28H23BrINO5S/c1-3-35-28(33)25-26(32)24(37-27(25)31-20-7-5-4-6-8-20)14-18-13-22(34-2)23(15-21(18)29)36-16-17-9-11-19(30)12-10-17/h4-15,32H,3,16H2,1-2H3/b24-14-,31-27-.

What are the key properties of ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 692.37 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).