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

C25H23BrN2O4S — CID 23800374

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

ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23800374) has the molecular formula C25H23BrN2O4S and a molecular weight of 527.44 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23800374
• Molecular Formula: C25H23BrN2O4S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.06
• IUPAC Name: ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)c(Br)c3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C25H23BrN2O4S/c1-5-32-24(30)21-15(3)27-25-28(22(21)17-8-6-7-9-19(17)31-4)23(29)20(33-25)13-16-11-10-14(2)18(26)12-16/h6-13,22H,5H2,1-4H3
• InChIKey: IHMDSRGOJALJAZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23800374) is ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)c(Br)c3)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is IHMDSRGOJALJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4S/c1-5-32-24(30)21-15(3)27-25-28(22(21)17-8-6-7-9-19(17)31-4)23(29)20(33-25)13-16-11-10-14(2)18(26)12-16/h6-13,22H,5H2,1-4H3.

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

ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).