ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21BrN2O3S — CID 126381103

About ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126381103) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126381103
• Molecular Formula: C23H21BrN2O3S
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.05
• IUPAC Name: ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-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)ccc1OCc1ccccc1
• InChI: InChI=1S/C23H21BrN2O3S/c1-3-28-22(27)20-15(2)25-23-26(11-12-30-23)21(20)18-13-17(24)9-10-19(18)29-14-16-7-5-4-6-8-16/h4-13,21H,3,14H2,1-2H3/t21-/m1/s1
• InChIKey: YOPPWKAPWCVKFK-OAQYLSRUSA-N
• XLogP: 5.80
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126381103) is ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-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)ccc1OCc1ccccc1.

What is the InChIKey of ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YOPPWKAPWCVKFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-3-28-22(27)20-15(2)25-23-26(11-12-30-23)21(20)18-13-17(24)9-10-19(18)29-14-16-7-5-4-6-8-16/h4-13,21H,3,14H2,1-2H3/t21-/m1/s1.

What are the key properties of ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126381103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).