methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22Br2N2O4S — CID 126048149

About methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048149) has the molecular formula C25H22Br2N2O4S and a molecular weight of 606.34 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048149
• Molecular Formula: C25H22Br2N2O4S
• Molecular Weight: 606.34 g/mol
• Exact Mass: 603.97
• IUPAC Name: methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2
• InChI: InChI=1S/C25H22Br2N2O4S/c1-4-18-20(24(31)32-3)21(14-9-7-6-8-10-14)29-23(30)19(34-25(29)28-18)12-15-11-16(26)13-17(27)22(15)33-5-2/h6-13,21H,4-5H2,1-3H3/b19-12+/t21-/m1/s1
• InChIKey: VKCZLVYQUPKXMX-PRWBYUBPSA-N
• XLogP: 4.72
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.34
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048149) is methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2.

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

The InChIKey is VKCZLVYQUPKXMX-PRWBYUBPSA-N. The full InChI is InChI=1S/C25H22Br2N2O4S/c1-4-18-20(24(31)32-3)21(14-9-7-6-8-10-14)29-23(30)19(34-25(29)28-18)12-15-11-16(26)13-17(27)22(15)33-5-2/h6-13,21H,4-5H2,1-3H3/b19-12+/t21-/m1/s1.

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

methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.34 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).