methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21BrN2O5S — CID 3467162

About methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3467162) has the molecular formula C24H21BrN2O5S and a molecular weight of 529.41 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3467162
• Molecular Formula: C24H21BrN2O5S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.04
• IUPAC Name: methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)c(Br)cc1O
• InChI: InChI=1S/C24H21BrN2O5S/c1-4-32-18-10-15(16(25)12-17(18)28)11-19-22(29)27-21(14-8-6-5-7-9-14)20(23(30)31-3)13(2)26-24(27)33-19/h5-12,21,28H,4H2,1-3H3
• InChIKey: LGEPGTOJDPZQBG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3467162) is methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)c(Br)cc1O.

What is the InChIKey of methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LGEPGTOJDPZQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5S/c1-4-32-18-10-15(16(25)12-17(18)28)11-19-22(29)27-21(14-8-6-5-7-9-14)20(23(30)31-3)13(2)26-24(27)33-19/h5-12,21,28H,4H2,1-3H3.

What are the key properties of methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3467162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).