ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24FIN2O4S — CID 126389087

About ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126389087) has the molecular formula C25H24FIN2O4S and a molecular weight of 594.45 g/mol. Its IUPAC name is ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126389087
• Molecular Formula: C25H24FIN2O4S
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.05
• IUPAC Name: ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(I)c(OCc2ccccc2F)c(OCC)c1
• InChI: InChI=1S/C25H24FIN2O4S/c1-4-31-20-13-17(12-19(27)23(20)33-14-16-8-6-7-9-18(16)26)22-21(24(30)32-5-2)15(3)28-25-29(22)10-11-34-25/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1
• InChIKey: CQEUPTZIJWPKCV-JOCHJYFZSA-N
• XLogP: 6.18
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	6.18
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 (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126389087) is ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(I)c(OCc2ccccc2F)c(OCC)c1.

What is the InChIKey of ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CQEUPTZIJWPKCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FIN2O4S/c1-4-31-20-13-17(12-19(27)23(20)33-14-16-8-6-7-9-18(16)26)22-21(24(30)32-5-2)15(3)28-25-29(22)10-11-34-25/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1.

What are the key properties of ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.45 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126389087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).