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

C23H21BrN2O3S — CID 34116299

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

benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 34116299) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 34116299
• Molecular Formula: C23H21BrN2O3S
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.05
• IUPAC Name: benzyl (2R,5S)-5-(4-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)OCc3ccccc3)[C@H](c3ccc(Br)cc3)N2C1=O
• InChI: InChI=1S/C23H21BrN2O3S/c1-3-18-21(27)26-20(16-9-11-17(24)12-10-16)19(14(2)25-23(26)30-18)22(28)29-13-15-7-5-4-6-8-15/h4-12,18,20H,3,13H2,1-2H3/t18-,20+/m1/s1
• InChIKey: SARSNHRHBSHHKM-QUCCMNQESA-N
• XLogP: 5.23
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 34116299) is benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2R,5S)-5-(4-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)OCc3ccccc3)[C@H](c3ccc(Br)cc3)N2C1=O.

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

The InChIKey is SARSNHRHBSHHKM-QUCCMNQESA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-3-18-21(27)26-20(16-9-11-17(24)12-10-16)19(14(2)25-23(26)30-18)22(28)29-13-15-7-5-4-6-8-15/h4-12,18,20H,3,13H2,1-2H3/t18-,20+/m1/s1.

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

benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 5.23, 5 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-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 34116299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).