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

C26H25BrN2O6S — CID 98093677

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98093677) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98093677
• Molecular Formula: C26H25BrN2O6S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.06
• IUPAC Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C26H25BrN2O6S/c1-6-35-25(31)22-14(2)28-26-29(23(22)15-7-9-20(34-5)18(27)12-15)24(30)21(36-26)13-16-11-17(32-3)8-10-19(16)33-4/h7-13,23H,6H2,1-5H3/b21-13+/t23-/m0/s1
• InChIKey: FFCZTBAARLIOCT-RQLGBQGVSA-N
• XLogP: 3.59
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093677) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is FFCZTBAARLIOCT-RQLGBQGVSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c1-6-35-25(31)22-14(2)28-26-29(23(22)15-7-9-20(34-5)18(27)12-15)24(30)21(36-26)13-16-11-17(32-3)8-10-19(16)33-4/h7-13,23H,6H2,1-5H3/b21-13+/t23-/m0/s1.

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98093677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).