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

C26H26N2O4S — CID 126049560

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049560) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049560
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)C)c3)c2=O)=N1
• InChI: InChI=1S/C26H26N2O4S/c1-5-20-22(25(30)31-4)23(18-11-7-6-8-12-18)28-24(29)21(33-26(28)27-20)15-17-10-9-13-19(14-17)32-16(2)3/h6-16,23H,5H2,1-4H3/b21-15+/t23-/m1/s1
• InChIKey: ZRKBJFKETNVJCG-JDCXBEBJSA-N
• XLogP: 3.59
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049560) is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)C)c3)c2=O)=N1.

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

The InChIKey is ZRKBJFKETNVJCG-JDCXBEBJSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-5-20-22(25(30)31-4)23(18-11-7-6-8-12-18)28-24(29)21(33-26(28)27-20)15-17-10-9-13-19(14-17)32-16(2)3/h6-16,23H,5H2,1-4H3/b21-15+/t23-/m1/s1.

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126049560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).