ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22BrN3O5S — CID 2270610

About ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2270610) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2270610
• Molecular Formula: C24H22BrN3O5S
• Molecular Weight: 544.43 g/mol
• Exact Mass: 543.05
• IUPAC Name: ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C24H22BrN3O5S/c1-5-33-23(30)20-13(2)27-24-28(22(29)19(34-24)9-14-7-6-8-26-12-14)21(20)15-10-17(31-3)18(32-4)11-16(15)25/h6-12,21H,5H2,1-4H3/b19-9-/t21-/m0/s1
• InChIKey: UYLHRLFVRJFZHM-YOGOOIESSA-N
• XLogP: 2.97
• TPSA: 92.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2270610) is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UYLHRLFVRJFZHM-YOGOOIESSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-5-33-23(30)20-13(2)27-24-28(22(29)19(34-24)9-14-7-6-8-26-12-14)21(20)15-10-17(31-3)18(32-4)11-16(15)25/h6-12,21H,5H2,1-4H3/b19-9-/t21-/m0/s1.

What are the key properties of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2270610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).