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

C28H31N3O3S — CID 98205455

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

methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205455) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205455
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)Nc3ccc(C(C)C)cc3)=CSC2=N1
• InChI: InChI=1S/C28H31N3O3S/c1-6-23-25(27(33)34-5)26(20-9-7-8-18(4)14-20)31-22(16-35-28(31)30-23)15-24(32)29-21-12-10-19(11-13-21)17(2)3/h7-14,16-17,26H,6,15H2,1-5H3,(H,29,32)/t26-/m1/s1
• InChIKey: SZSXRLKJWJXVOQ-AREMUKBSSA-N
• XLogP: 6.29
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205455) is methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)Nc3ccc(C(C)C)cc3)=CSC2=N1.

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

The InChIKey is SZSXRLKJWJXVOQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-6-23-25(27(33)34-5)26(20-9-7-8-18(4)14-20)31-22(16-35-28(31)30-23)15-24(32)29-21-12-10-19(11-13-21)17(2)3/h7-14,16-17,26H,6,15H2,1-5H3,(H,29,32)/t26-/m1/s1.

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

methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).