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

C28H28BrClN2O5S — CID 126011068

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

ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126011068) has the molecular formula C28H28BrClN2O5S and a molecular weight of 619.97 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126011068
• Molecular Formula: C28H28BrClN2O5S
• Molecular Weight: 619.97 g/mol
• Exact Mass: 618.06
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C28H28BrClN2O5S/c1-5-12-37-25-19(29)13-17(14-21(25)35-6-2)15-22-26(33)32-24(18-10-8-9-11-20(18)30)23(27(34)36-7-3)16(4)31-28(32)38-22/h8-11,13-15,24H,5-7,12H2,1-4H3/b22-15+/t24-/m0/s1
• InChIKey: ADTPMGROXGROFE-NLZIUFDSSA-N
• XLogP: 5.40
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126011068) is ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1OCC.

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

The InChIKey is ADTPMGROXGROFE-NLZIUFDSSA-N. The full InChI is InChI=1S/C28H28BrClN2O5S/c1-5-12-37-25-19(29)13-17(14-21(25)35-6-2)15-22-26(33)32-24(18-10-8-9-11-20(18)30)23(27(34)36-7-3)16(4)31-28(32)38-22/h8-11,13-15,24H,5-7,12H2,1-4H3/b22-15+/t24-/m0/s1.

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

ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.97 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126011068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).