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

C34H33FN2O7S — CID 126026519

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

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126026519) has the molecular formula C34H33FN2O7S and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126026519
• Molecular Formula: C34H33FN2O7S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(F)cc4)cc3)c(=O)n21
• InChI: InChI=1S/C34H33FN2O7S/c1-5-42-31-26(7-6-8-27(31)41-4)30-29(33(39)43-18-17-40-3)21(2)36-34-37(30)32(38)28(45-34)19-22-11-15-25(16-12-22)44-20-23-9-13-24(35)14-10-23/h6-16,19,30H,5,17-18,20H2,1-4H3/b28-19+/t30-/m1/s1
• InChIKey: YFXCPEXGVLAZMU-RAWKODRKSA-N
• XLogP: 4.55
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126026519) is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(F)cc4)cc3)c(=O)n21.

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

The InChIKey is YFXCPEXGVLAZMU-RAWKODRKSA-N. The full InChI is InChI=1S/C34H33FN2O7S/c1-5-42-31-26(7-6-8-27(31)41-4)30-29(33(39)43-18-17-40-3)21(2)36-34-37(30)32(38)28(45-34)19-22-11-15-25(16-12-22)44-20-23-9-13-24(35)14-10-23/h6-16,19,30H,5,17-18,20H2,1-4H3/b28-19+/t30-/m1/s1.

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

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126026519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).