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

C25H23BrN2O5S — CID 4508249

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

ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4508249) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4508249
• Molecular Formula: C25H23BrN2O5S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.05
• IUPAC Name: ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C25H23BrN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-7-9-17(26)10-8-16)23(29)20(34-25)13-15-6-11-18(31-3)19(12-15)32-4/h6-13,22H,5H2,1-4H3
• InChIKey: SJKIINHTQYTORG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4508249) is ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is SJKIINHTQYTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-7-9-17(26)10-8-16)23(29)20(34-25)13-15-6-11-18(31-3)19(12-15)32-4/h6-13,22H,5H2,1-4H3.

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

ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4508249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).