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

C23H19Br2FN2O3S — CID 126380038

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

ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126380038) has the molecular formula C23H19Br2FN2O3S and a molecular weight of 582.29 g/mol. Its IUPAC name is ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126380038
• Molecular Formula: C23H19Br2FN2O3S
• Molecular Weight: 582.29 g/mol
• Exact Mass: 579.95
• IUPAC Name: ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C23H19Br2FN2O3S/c1-3-30-22(29)19-13(2)27-23-28(7-8-32-23)20(19)15-10-17(24)21(18(25)11-15)31-12-14-5-4-6-16(26)9-14/h4-11,20H,3,12H2,1-2H3/t20-/m1/s1
• InChIKey: KVLPPWIJJHWLNO-HXUWFJFHSA-N
• XLogP: 6.70
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.29
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126380038) is ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1.

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

The InChIKey is KVLPPWIJJHWLNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19Br2FN2O3S/c1-3-30-22(29)19-13(2)27-23-28(7-8-32-23)20(19)15-10-17(24)21(18(25)11-15)31-12-14-5-4-6-16(26)9-14/h4-11,20H,3,12H2,1-2H3/t20-/m1/s1.

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

ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.29 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).