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

C24H22BrFN2O4S — CID 126385124

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

ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126385124) has the molecular formula C24H22BrFN2O4S and a molecular weight of 533.42 g/mol. Its IUPAC name is ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126385124
• Molecular Formula: C24H22BrFN2O4S
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.05
• IUPAC Name: ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-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(OCc2ccccc2F)c(OC)c1
• InChI: InChI=1S/C24H22BrFN2O4S/c1-4-31-23(29)20-14(2)27-24-28(9-10-33-24)21(20)16-11-17(25)22(19(12-16)30-3)32-13-15-7-5-6-8-18(15)26/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1
• InChIKey: GNTBEPMKTCWAKT-OAQYLSRUSA-N
• XLogP: 5.94
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126385124) is ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-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(OCc2ccccc2F)c(OC)c1.

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

The InChIKey is GNTBEPMKTCWAKT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22BrFN2O4S/c1-4-31-23(29)20-14(2)27-24-28(9-10-33-24)21(20)16-11-17(25)22(19(12-16)30-3)32-13-15-7-5-6-8-18(15)26/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1.

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

ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.42 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126385124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).