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

C30H25FN2O4S — CID 98073271

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

ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98073271) has the molecular formula C30H25FN2O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98073271
• Molecular Formula: C30H25FN2O4S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.15
• IUPAC Name: ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H25FN2O4S/c1-3-36-29(35)26-19(2)32-30-33(27(26)21-13-15-23(31)16-14-21)28(34)25(38-30)17-22-11-7-8-12-24(22)37-18-20-9-5-4-6-10-20/h4-17,27H,3,18H2,1-2H3/b25-17+/t27-/m1/s1
• InChIKey: YOCUZLVQNQOOQU-ABBNRAPFSA-N
• XLogP: 4.52
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98073271) is ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is YOCUZLVQNQOOQU-ABBNRAPFSA-N. The full InChI is InChI=1S/C30H25FN2O4S/c1-3-36-29(35)26-19(2)32-30-33(27(26)21-13-15-23(31)16-14-21)28(34)25(38-30)17-22-11-7-8-12-24(22)37-18-20-9-5-4-6-10-20/h4-17,27H,3,18H2,1-2H3/b25-17+/t27-/m1/s1.

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

ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98073271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).