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

C28H29BrN2O5S — CID 126036693

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036693) has the molecular formula C28H29BrN2O5S and a molecular weight of 585.52 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036693
• Molecular Formula: C28H29BrN2O5S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.10
• IUPAC Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC)cc3)c2=O)=N1
• InChI: InChI=1S/C28H29BrN2O5S/c1-5-8-21-24(27(33)36-7-3)25(20-16-18(29)11-14-22(20)34-4)31-26(32)23(37-28(31)30-21)15-17-9-12-19(13-10-17)35-6-2/h9-16,25H,5-8H2,1-4H3/b23-15+/t25-/m1/s1
• InChIKey: DZVDPPRBSZXYJV-XSZPGNIMSA-N
• XLogP: 4.75
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036693) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC)cc3)c2=O)=N1.

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

The InChIKey is DZVDPPRBSZXYJV-XSZPGNIMSA-N. The full InChI is InChI=1S/C28H29BrN2O5S/c1-5-8-21-24(27(33)36-7-3)25(20-16-18(29)11-14-22(20)34-4)31-26(32)23(37-28(31)30-21)15-17-9-12-19(13-10-17)35-6-2/h9-16,25H,5-8H2,1-4H3/b23-15+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).