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

C26H23BrN2O6S — CID 126039110

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

methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039110) has the molecular formula C26H23BrN2O6S and a molecular weight of 571.45 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039110
• Molecular Formula: C26H23BrN2O6S
• Molecular Weight: 571.45 g/mol
• Exact Mass: 570.05
• IUPAC Name: methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C26H23BrN2O6S/c1-5-18-21(25(32)34-4)22(16-9-7-6-8-10-16)29-24(31)20(36-26(29)28-18)13-15-11-17(27)23(35-14(2)30)19(12-15)33-3/h6-13,22H,5H2,1-4H3/b20-13+/t22-/m1/s1
• InChIKey: MHVNXNDMFMVKEN-WVWKGNOCSA-N
• XLogP: 3.49
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039110) is methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1.

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

The InChIKey is MHVNXNDMFMVKEN-WVWKGNOCSA-N. The full InChI is InChI=1S/C26H23BrN2O6S/c1-5-18-21(25(32)34-4)22(16-9-7-6-8-10-16)29-24(31)20(36-26(29)28-18)13-15-11-17(27)23(35-14(2)30)19(12-15)33-3/h6-13,22H,5H2,1-4H3/b20-13+/t22-/m1/s1.

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

methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).