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

C25H23FN2O5S — CID 5343674

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

ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343674) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343674
• Molecular Formula: C25H23FN2O5S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.13
• IUPAC Name: ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H23FN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)18-13-17(31-3)10-11-19(18)32-4)23(29)20(34-25)12-15-6-8-16(26)9-7-15/h6-13,22H,5H2,1-4H3/b20-12-
• InChIKey: GYSQMILFGCKFSF-NDENLUEZSA-N
• XLogP: 2.95
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343674) is ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is GYSQMILFGCKFSF-NDENLUEZSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)18-13-17(31-3)10-11-19(18)32-4)23(29)20(34-25)12-15-6-8-16(26)9-7-15/h6-13,22H,5H2,1-4H3/b20-12-.

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

ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).