2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O4S — CID 98154468

About 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154468) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154468
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@@H]1c1ccccc1
• InChI: InChI=1S/C28H31N3O4S/c1-18(2)20-10-12-22(13-11-20)30-24(32)16-23-17-36-28-29-19(3)25(27(33)35-15-14-34-4)26(31(23)28)21-8-6-5-7-9-21/h5-13,17-18,26H,14-16H2,1-4H3,(H,30,32)/t26-/m1/s1
• InChIKey: RNRVZFWUCQNCJS-AREMUKBSSA-N
• XLogP: 5.60
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.60
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)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154468) is 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@@H]1c1ccccc1.

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

The InChIKey is RNRVZFWUCQNCJS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18(2)20-10-12-22(13-11-20)30-24(32)16-23-17-36-28-29-19(3)25(27(33)35-15-14-34-4)26(31(23)28)21-8-6-5-7-9-21/h5-13,17-18,26H,14-16H2,1-4H3,(H,30,32)/t26-/m1/s1.

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

2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).