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

C28H29BrN2O6S — CID 98215134

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

ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98215134) has the molecular formula C28H29BrN2O6S and a molecular weight of 601.52 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98215134
• Molecular Formula: C28H29BrN2O6S
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.09
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C28H29BrN2O6S/c1-6-35-21-13-17(12-19(29)25(21)32)14-22-26(33)31-24(18-10-8-9-11-20(18)37-15(3)4)23(27(34)36-7-2)16(5)30-28(31)38-22/h8-15,24,32H,6-7H2,1-5H3/b22-14-/t24-/m1/s1
• InChIKey: NLXIRVBYIGNLAT-IGSWSUAKSA-N
• XLogP: 4.45
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98215134) is ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-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-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C.

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

The InChIKey is NLXIRVBYIGNLAT-IGSWSUAKSA-N. The full InChI is InChI=1S/C28H29BrN2O6S/c1-6-35-21-13-17(12-19(29)25(21)32)14-22-26(33)31-24(18-10-8-9-11-20(18)37-15(3)4)23(27(34)36-7-2)16(5)30-28(31)38-22/h8-15,24,32H,6-7H2,1-5H3/b22-14-/t24-/m1/s1.

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

ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 601.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98215134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).