ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25FN2O4S — CID 129443093

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

ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443093) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443093
• Molecular Formula: C26H25FN2O4S
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.15
• IUPAC Name: ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H25FN2O4S/c1-5-32-25(31)22-16(4)28-26-29(23(22)17-10-12-19(27)13-11-17)24(30)21(34-26)14-18-8-6-7-9-20(18)33-15(2)3/h6-15,23H,5H2,1-4H3/t23-/m0/s1
• InChIKey: KYUWEIFXDIHPFJ-QHCPKHFHSA-N
• XLogP: 3.72
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443093) is ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is KYUWEIFXDIHPFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-5-32-25(31)22-16(4)28-26-29(23(22)17-10-12-19(27)13-11-17)24(30)21(34-26)14-18-8-6-7-9-20(18)33-15(2)3/h6-15,23H,5H2,1-4H3/t23-/m0/s1.

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

ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).