methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24FN3O3S2 — CID 98205578

About methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205578) has the molecular formula C24H24FN3O3S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205578
• Molecular Formula: C24H24FN3O3S2
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.12
• IUPAC Name: methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2F)N2C(CC(=O)NCCc3cccs3)=CSC2=N1
• InChI: InChI=1S/C24H24FN3O3S2/c1-3-19-21(23(30)31-2)22(17-8-4-5-9-18(17)25)28-15(14-33-24(28)27-19)13-20(29)26-11-10-16-7-6-12-32-16/h4-9,12,14,22H,3,10-11,13H2,1-2H3,(H,26,29)/t22-/m1/s1
• InChIKey: ZWDQXLREZPOSTJ-JOCHJYFZSA-N
• XLogP: 4.77
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205578) is methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2F)N2C(CC(=O)NCCc3cccs3)=CSC2=N1.

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

The InChIKey is ZWDQXLREZPOSTJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24FN3O3S2/c1-3-19-21(23(30)31-2)22(17-8-4-5-9-18(17)25)28-15(14-33-24(28)27-19)13-20(29)26-11-10-16-7-6-12-32-16/h4-9,12,14,22H,3,10-11,13H2,1-2H3,(H,26,29)/t22-/m1/s1.

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

methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-5-(2-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).