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

C30H26BrIN2O6S — CID 126095693

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

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126095693) has the molecular formula C30H26BrIN2O6S and a molecular weight of 749.42 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126095693
• Molecular Formula: C30H26BrIN2O6S
• Molecular Weight: 749.42 g/mol
• Exact Mass: 747.97
• IUPAC Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]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(-c4ccc(I)cc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C30H26BrIN2O6S/c1-5-38-24-15-21(31)20(14-23(24)37-4)27-26(29(36)39-6-2)16(3)33-30-34(27)28(35)25(41-30)13-19-11-12-22(40-19)17-7-9-18(32)10-8-17/h7-15,27H,5-6H2,1-4H3/b25-13+/t27-/m0/s1
• InChIKey: IRINWQDYEKTNSI-ZWTBYVTRSA-N
• XLogP: 5.83
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.42
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126095693) is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]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-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]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(-c4ccc(I)cc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br.

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

The InChIKey is IRINWQDYEKTNSI-ZWTBYVTRSA-N. The full InChI is InChI=1S/C30H26BrIN2O6S/c1-5-38-24-15-21(31)20(14-23(24)37-4)27-26(29(36)39-6-2)16(3)33-30-34(27)28(35)25(41-30)13-19-11-12-22(40-19)17-7-9-18(32)10-8-17/h7-15,27H,5-6H2,1-4H3/b25-13+/t27-/m0/s1.

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

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 749.42 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).