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

C21H15BrFIN2O4S — CID 124602996

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

ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602996) has the molecular formula C21H15BrFIN2O4S and a molecular weight of 617.23 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602996
• Molecular Formula: C21H15BrFIN2O4S
• Molecular Weight: 617.23 g/mol
• Exact Mass: 615.90
• IUPAC Name: ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-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(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C21H15BrFIN2O4S/c1-3-29-20(28)16-10(2)25-21-26(17(16)11-4-6-12(23)7-5-11)19(27)15(31-21)9-13-8-14(22)18(24)30-13/h4-9,17H,3H2,1-2H3/b15-9+/t17-/m1/s1
• InChIKey: VAAGRBKMRRYZOD-NQUDRAQSSA-N
• XLogP: 3.90
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.23
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602996) is ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-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(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is VAAGRBKMRRYZOD-NQUDRAQSSA-N. The full InChI is InChI=1S/C21H15BrFIN2O4S/c1-3-29-20(28)16-10(2)25-21-26(17(16)11-4-6-12(23)7-5-11)19(27)15(31-21)9-13-8-14(22)18(24)30-13/h4-9,17H,3H2,1-2H3/b15-9+/t17-/m1/s1.

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

ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).