ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22BrIN2O5S — CID 124597319

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597319) has the molecular formula C25H22BrIN2O5S and a molecular weight of 669.34 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124597319
• Molecular Formula: C25H22BrIN2O5S
• Molecular Weight: 669.34 g/mol
• Exact Mass: 667.95
• IUPAC Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C25H22BrIN2O5S/c1-5-34-24(31)21-13(2)28-25-29(22(21)15-7-9-18(32-3)16(26)12-15)23(30)20(35-25)11-14-6-8-19(33-4)17(27)10-14/h6-12,22H,5H2,1-4H3/b20-11+/t22-/m1/s1
• InChIKey: JQXDHYJFEWBFIJ-JGZDWKDESA-N
• XLogP: 4.18
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.34
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597319) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

What is the InChIKey of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JQXDHYJFEWBFIJ-JGZDWKDESA-N. The full InChI is InChI=1S/C25H22BrIN2O5S/c1-5-34-24(31)21-13(2)28-25-29(22(21)15-7-9-18(32-3)16(26)12-15)23(30)20(35-25)11-14-6-8-19(33-4)17(27)10-14/h6-12,22H,5H2,1-4H3/b20-11+/t22-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.34 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).