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

C28H28BrIN2O7S — CID 126098230

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

ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126098230) has the molecular formula C28H28BrIN2O7S and a molecular weight of 743.41 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126098230
• Molecular Formula: C28H28BrIN2O7S
• Molecular Weight: 743.41 g/mol
• Exact Mass: 741.98
• IUPAC Name: ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)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/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C28H28BrIN2O7S/c1-7-38-20-13-17(29)16(12-19(20)35-4)24-23(27(34)39-8-2)14(3)31-28-32(24)26(33)22(40-28)11-15-9-18(30)25(37-6)21(10-15)36-5/h9-13,24H,7-8H2,1-6H3/b22-11+/t24-/m1/s1
• InChIKey: SUXZYYSLJTTXOJ-PMPAQKPWSA-N
• XLogP: 4.59
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.41
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126098230) is ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)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/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br.

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

The InChIKey is SUXZYYSLJTTXOJ-PMPAQKPWSA-N. The full InChI is InChI=1S/C28H28BrIN2O7S/c1-7-38-20-13-17(29)16(12-19(20)35-4)24-23(27(34)39-8-2)14(3)31-28-32(24)26(33)22(40-28)11-15-9-18(30)25(37-6)21(10-15)36-5/h9-13,24H,7-8H2,1-6H3/b22-11+/t24-/m1/s1.

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

ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 743.41 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126098230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).