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

C26H27N3O3S — CID 98205562

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

methyl (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 98205562) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is methyl (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: methyl (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: 98205562
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: methyl (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: COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H27N3O3S/c1-16(2)18-10-12-20(13-11-18)28-22(30)14-21-15-33-26-27-17(3)23(25(31)32-4)24(29(21)26)19-8-6-5-7-9-19/h5-13,15-16,24H,14H2,1-4H3,(H,28,30)/t24-/m1/s1
• InChIKey: CKFPAAOSLMKAFS-XMMPIXPASA-N
• XLogP: 5.59
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (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 98205562) is methyl (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 methyl (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 methyl (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 COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C(C)C)cc3)N2[C@@H]1c1ccccc1.

What is the InChIKey of methyl (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 CKFPAAOSLMKAFS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16(2)18-10-12-20(13-11-18)28-22(30)14-21-15-33-26-27-17(3)23(25(31)32-4)24(29(21)26)19-8-6-5-7-9-19/h5-13,15-16,24H,14H2,1-4H3,(H,28,30)/t24-/m1/s1.

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

methyl (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 461.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 98205562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).