2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28FN3O4S — CID 98153729

About 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153729) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153729
• Molecular Formula: C27H28FN3O4S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)c3ccccc3)N2[C@H]1c1ccccc1F
• InChI: InChI=1S/C27H28FN3O4S/c1-17(19-9-5-4-6-10-19)29-23(32)15-20-16-36-27-30-18(2)24(26(33)35-14-13-34-3)25(31(20)27)21-11-7-8-12-22(21)28/h4-12,16-17,25H,13-15H2,1-3H3,(H,29,32)/t17-,25+/m1/s1
• InChIKey: MQYXBHCWUCVLKK-NSYGIPOTSA-N
• XLogP: 4.86
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153729) is 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)c3ccccc3)N2[C@H]1c1ccccc1F.

What is the InChIKey of 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MQYXBHCWUCVLKK-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-17(19-9-5-4-6-10-19)29-23(32)15-20-16-36-27-30-18(2)24(26(33)35-14-13-34-3)25(31(20)27)21-11-7-8-12-22(21)28/h4-12,16-17,25H,13-15H2,1-3H3,(H,29,32)/t17-,25+/m1/s1.

What are the key properties of 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).