ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H27FN2O6S — CID 129442466

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

ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442466) has the molecular formula C32H27FN2O6S and a molecular weight of 586.64 g/mol. Its IUPAC name is ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442466
• Molecular Formula: C32H27FN2O6S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.16
• IUPAC Name: ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1
• InChI: InChI=1S/C32H27FN2O6S/c1-3-39-26(36)19-41-24-16-10-20(11-17-24)18-25-30(37)35-29(22-12-14-23(33)15-13-22)27(31(38)40-4-2)28(34-32(35)42-25)21-8-6-5-7-9-21/h5-18,29H,3-4,19H2,1-2H3/t29-/m0/s1
• InChIKey: HASHLRIJSYVYCU-LJAQVGFWSA-N
• XLogP: 4.02
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442466) is ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1.

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

The InChIKey is HASHLRIJSYVYCU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H27FN2O6S/c1-3-39-26(36)19-41-24-16-10-20(11-17-24)18-25-30(37)35-29(22-12-14-23(33)15-13-22)27(31(38)40-4-2)28(34-32(35)42-25)21-8-6-5-7-9-21/h5-18,29H,3-4,19H2,1-2H3/t29-/m0/s1.

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

ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).