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

C28H29BrN2O7S — CID 124543191

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

ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543191) has the molecular formula C28H29BrN2O7S and a molecular weight of 617.52 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543191
• Molecular Formula: C28H29BrN2O7S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.09
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-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(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C28H29BrN2O7S/c1-7-37-25-19(29)11-16(12-21(25)36-6)13-22-26(32)31-24(18-10-9-17(34-4)14-20(18)35-5)23(27(33)38-8-2)15(3)30-28(31)39-22/h9-14,24H,7-8H2,1-6H3/b22-13-/t24-/m0/s1
• InChIKey: AOBORIAYKOGGJW-MFUBYVTQSA-N
• XLogP: 3.99
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543191) is ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-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(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is AOBORIAYKOGGJW-MFUBYVTQSA-N. The full InChI is InChI=1S/C28H29BrN2O7S/c1-7-37-25-19(29)11-16(12-21(25)36-6)13-22-26(32)31-24(18-10-9-17(34-4)14-20(18)35-5)23(27(33)38-8-2)15(3)30-28(31)39-22/h9-14,24H,7-8H2,1-6H3/b22-13-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).