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

C27H19BrCl2INO4S — CID 137022654

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

ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137022654) has the molecular formula C27H19BrCl2INO4S and a molecular weight of 731.23 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137022654
• Molecular Formula: C27H19BrCl2INO4S
• Molecular Weight: 731.23 g/mol
• Exact Mass: 728.86
• IUPAC Name: ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(I)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C27H19BrCl2INO4S/c1-2-35-27(34)23-24(33)22(37-26(23)32-17-6-4-3-5-7-17)13-16-10-18(28)25(21(31)12-16)36-14-15-8-9-19(29)20(30)11-15/h3-13,33H,2,14H2,1H3/b22-13-,32-26-
• InChIKey: DOXZUKZONUUHLS-PYRPFXRSSA-N
• XLogP: 9.13
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.23
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137022654) is ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(I)c2)S/C1=N\c1ccccc1.

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

The InChIKey is DOXZUKZONUUHLS-PYRPFXRSSA-N. The full InChI is InChI=1S/C27H19BrCl2INO4S/c1-2-35-27(34)23-24(33)22(37-26(23)32-17-6-4-3-5-7-17)13-16-10-18(28)25(21(31)12-16)36-14-15-8-9-19(29)20(30)11-15/h3-13,33H,2,14H2,1H3/b22-13-,32-26-.

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

ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 731.23 g/mol, XLogP of 9.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137022654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).