benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H19FN2O3S — CID 2053350

About benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2053350) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2053350
• Molecular Formula: C22H19FN2O3S
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.11
• IUPAC Name: benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)N2C(=O)[C@@H](C)SC2=N1
• InChI: InChI=1S/C22H19FN2O3S/c1-13-18(21(27)28-12-15-6-4-3-5-7-15)19(16-8-10-17(23)11-9-16)25-20(26)14(2)29-22(25)24-13/h3-11,14,19H,12H2,1-2H3/t14-,19+/m1/s1
• InChIKey: CKASUBYDZAVROE-KUHUBIRLSA-N
• XLogP: 4.22
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2053350) is benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)N2C(=O)[C@@H](C)SC2=N1.

What is the InChIKey of benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CKASUBYDZAVROE-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-13-18(21(27)28-12-15-6-4-3-5-7-15)19(16-8-10-17(23)11-9-16)25-20(26)14(2)29-22(25)24-13/h3-11,14,19H,12H2,1-2H3/t14-,19+/m1/s1.

What are the key properties of benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2053350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).