2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H27N3O4S — CID 98155055

About 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98155055) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98155055
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccccc1C
• InChI: InChI=1S/C23H27N3O4S/c1-14-6-4-5-7-18(14)21-20(22(28)30-11-10-29-3)15(2)24-23-26(21)17(13-31-23)12-19(27)25-16-8-9-16/h4-7,13,16,21H,8-12H2,1-3H3,(H,25,27)/t21-/m0/s1
• InChIKey: FVWWOZHRMJRGGK-NRFANRHFSA-N
• XLogP: 3.43
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.43
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 (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98155055) is 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccccc1C.

What is the InChIKey of 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FVWWOZHRMJRGGK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14-6-4-5-7-18(14)21-20(22(28)30-11-10-29-3)15(2)24-23-26(21)17(13-31-23)12-19(27)25-16-8-9-16/h4-7,13,16,21H,8-12H2,1-3H3,(H,25,27)/t21-/m0/s1.

What are the key properties of 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98155055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).