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

C24H20ClFN2O4S — CID 129442780

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

ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442780) has the molecular formula C24H20ClFN2O4S and a molecular weight of 486.95 g/mol. Its IUPAC name is ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442780
• Molecular Formula: C24H20ClFN2O4S
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.08
• IUPAC Name: ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C24H20ClFN2O4S/c1-4-32-23(30)20-13(2)27-24-28(21(20)14-8-10-15(31-3)11-9-14)22(29)19(33-24)12-16-17(25)6-5-7-18(16)26/h5-12,21H,4H2,1-3H3/t21-/m0/s1
• InChIKey: JAPONOSCCAMQCA-NRFANRHFSA-N
• XLogP: 3.60
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442780) is ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is JAPONOSCCAMQCA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClFN2O4S/c1-4-32-23(30)20-13(2)27-24-28(21(20)14-8-10-15(31-3)11-9-14)22(29)19(33-24)12-16-17(25)6-5-7-18(16)26/h5-12,21H,4H2,1-3H3/t21-/m0/s1.

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

ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 486.95 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).