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

C26H23BrN2O5S — CID 3114701

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

ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3114701) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3114701
• Molecular Formula: C26H23BrN2O5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.05
• IUPAC Name: ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC(C)=O)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C26H23BrN2O5S/c1-5-33-25(32)22-15(3)28-26-29(23(22)17-8-6-14(2)7-9-17)24(31)21(35-26)13-18-12-19(27)10-11-20(18)34-16(4)30/h6-13,23H,5H2,1-4H3
• InChIKey: QVMFUNWXHFCFAW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3114701) is ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC(C)=O)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is QVMFUNWXHFCFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-5-33-25(32)22-15(3)28-26-29(23(22)17-8-6-14(2)7-9-17)24(31)21(35-26)13-18-12-19(27)10-11-20(18)34-16(4)30/h6-13,23H,5H2,1-4H3.

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

ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3114701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).