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

C30H25FN2O4S — CID 126048462

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

methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048462) has the molecular formula C30H25FN2O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048462
• Molecular Formula: C30H25FN2O4S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.15
• IUPAC Name: methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCc3ccc(F)cc3)c2=O)=N1
• InChI: InChI=1S/C30H25FN2O4S/c1-3-23-26(29(35)36-2)27(20-9-5-4-6-10-20)33-28(34)25(38-30(33)32-23)17-21-11-7-8-12-24(21)37-18-19-13-15-22(31)16-14-19/h4-17,27H,3,18H2,1-2H3/b25-17-/t27-/m1/s1
• InChIKey: XDPIDJKPHIAXAT-DBXPASCUSA-N
• XLogP: 4.52
• 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	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048462) is methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCc3ccc(F)cc3)c2=O)=N1.

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

The InChIKey is XDPIDJKPHIAXAT-DBXPASCUSA-N. The full InChI is InChI=1S/C30H25FN2O4S/c1-3-23-26(29(35)36-2)27(20-9-5-4-6-10-20)33-28(34)25(38-30(33)32-23)17-21-11-7-8-12-24(21)37-18-19-13-15-22(31)16-14-19/h4-17,27H,3,18H2,1-2H3/b25-17-/t27-/m1/s1.

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

methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).