ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H23BrN2O7S — CID 94480742

About ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 94480742) has the molecular formula C25H23BrN2O7S and a molecular weight of 575.44 g/mol. Its IUPAC name is ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 94480742
• Molecular Formula: C25H23BrN2O7S
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.04
• IUPAC Name: ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C25H23BrN2O7S/c1-5-35-24(32)20-12(2)28-23(31)19(10-13-8-15(26)22(30)18(9-13)34-4)36-25(28)27-21(20)14-6-7-16(29)17(11-14)33-3/h6-11,21,29-30H,5H2,1-4H3/b19-10+/t21-/m1/s1
• InChIKey: AGLKALMWFDJORG-IDQDRXHYSA-N
• XLogP: 3.10
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 94480742) is ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1.

What is the InChIKey of ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AGLKALMWFDJORG-IDQDRXHYSA-N. The full InChI is InChI=1S/C25H23BrN2O7S/c1-5-35-24(32)20-12(2)28-23(31)19(10-13-8-15(26)22(30)18(9-13)34-4)36-25(28)27-21(20)14-6-7-16(29)17(11-14)33-3/h6-11,21,29-30H,5H2,1-4H3/b19-10+/t21-/m1/s1.

What are the key properties of ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,7R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 94480742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).