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

C32H26FN3O5S — CID 129442315

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

ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442315) has the molecular formula C32H26FN3O5S and a molecular weight of 583.64 g/mol. Its IUPAC name is ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]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-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442315
• Molecular Formula: C32H26FN3O5S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.16
• IUPAC Name: ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C32H26FN3O5S/c1-3-39-25-18-20(10-15-24(25)41-17-16-34)19-26-30(37)36-29(22-11-13-23(33)14-12-22)27(31(38)40-4-2)28(35-32(36)42-26)21-8-6-5-7-9-21/h5-15,18-19,29H,3-4,17H2,1-2H3/t29-/m0/s1
• InChIKey: GDJDOTNVJWNATR-LJAQVGFWSA-N
• XLogP: 4.38
• TPSA: 102.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]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-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442315) is ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]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-(cyanomethoxy)-3-ethoxyphenyl]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-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is GDJDOTNVJWNATR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H26FN3O5S/c1-3-39-25-18-20(10-15-24(25)41-17-16-34)19-26-30(37)36-29(22-11-13-23(33)14-12-22)27(31(38)40-4-2)28(35-32(36)42-26)21-8-6-5-7-9-21/h5-15,18-19,29H,3-4,17H2,1-2H3/t29-/m0/s1.

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

ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 4.38, 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-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).