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

C17H17BrN2O3S — CID 2053362

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

methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2053362) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2053362
• Molecular Formula: C17H17BrN2O3S
• Molecular Weight: 409.31 g/mol
• Exact Mass: 408.01
• IUPAC Name: methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccccc3Br)N2C1=O
• InChI: InChI=1S/C17H17BrN2O3S/c1-4-12-15(21)20-14(10-7-5-6-8-11(10)18)13(16(22)23-3)9(2)19-17(20)24-12/h5-8,12,14H,4H2,1-3H3/t12-,14+/m1/s1
• InChIKey: VICSZUHJKJVOTO-OCCSQVGLSA-N
• XLogP: 3.66
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.31
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2053362) is methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccccc3Br)N2C1=O.

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

The InChIKey is VICSZUHJKJVOTO-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-4-12-15(21)20-14(10-7-5-6-8-11(10)18)13(16(22)23-3)9(2)19-17(20)24-12/h5-8,12,14H,4H2,1-3H3/t12-,14+/m1/s1.

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

methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 409.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2053362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).