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

C30H25FN2O4S — CID 129442832

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

ethyl (5S)-2-[(3-ethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442832) has the molecular formula C30H25FN2O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl (5S)-2-[(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-[(3-ethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442832
• Molecular Formula: C30H25FN2O4S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.15
• IUPAC Name: ethyl (5S)-2-[(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(=Cc3cccc(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H25FN2O4S/c1-3-36-23-12-8-9-19(17-23)18-24-28(34)33-27(21-13-15-22(31)16-14-21)25(29(35)37-4-2)26(32-30(33)38-24)20-10-6-5-7-11-20/h5-18,27H,3-4H2,1-2H3/t27-/m0/s1
• InChIKey: JJWRQXRDDUWPTI-MHZLTWQESA-N
• XLogP: 4.47
• 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	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[(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-[(3-ethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442832) is ethyl (5S)-2-[(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-[(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-[(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(=Cc3cccc(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is JJWRQXRDDUWPTI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25FN2O4S/c1-3-36-23-12-8-9-19(17-23)18-24-28(34)33-27(21-13-15-22(31)16-14-21)25(29(35)37-4-2)26(32-30(33)38-24)20-10-6-5-7-11-20/h5-18,27H,3-4H2,1-2H3/t27-/m0/s1.

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

ethyl (5S)-2-[(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 528.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(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 129442832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).