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

C24H19FN2O5S — CID 1026851

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1026851) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1026851
• Molecular Formula: C24H19FN2O5S
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.10
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(F)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19FN2O5S/c1-3-30-23(29)20-13(2)26-24-27(21(20)15-7-8-17-18(11-15)32-12-31-17)22(28)19(33-24)10-14-5-4-6-16(25)9-14/h4-11,21H,3,12H2,1-2H3/t21-/m0/s1
• InChIKey: OKMXTCMYMWKTCL-NRFANRHFSA-N
• XLogP: 2.67
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1026851) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(F)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is OKMXTCMYMWKTCL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-3-30-23(29)20-13(2)26-24-27(21(20)15-7-8-17-18(11-15)32-12-31-17)22(28)19(33-24)10-14-5-4-6-16(25)9-14/h4-11,21H,3,12H2,1-2H3/t21-/m0/s1.

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).