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

C31H25FN2O4S — CID 124530632

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

ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124530632) has the molecular formula C31H25FN2O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124530632
• Molecular Formula: C31H25FN2O4S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.15
• IUPAC Name: ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2
• InChI: InChI=1S/C31H25FN2O4S/c1-3-18-38-24-13-9-8-12-22(24)19-25-29(35)34-28(21-14-16-23(32)17-15-21)26(30(36)37-4-2)27(33-31(34)39-25)20-10-6-5-7-11-20/h3,5-17,19,28H,1,4,18H2,2H3/b25-19+/t28-/m1/s1
• InChIKey: IAZALPLUEPTSOM-PDUUCECCSA-N
• XLogP: 4.64
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124530632) is ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2.

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

The InChIKey is IAZALPLUEPTSOM-PDUUCECCSA-N. The full InChI is InChI=1S/C31H25FN2O4S/c1-3-18-38-24-13-9-8-12-22(24)19-25-29(35)34-28(21-14-16-23(32)17-15-21)26(30(36)37-4-2)27(33-31(34)39-25)20-10-6-5-7-11-20/h3,5-17,19,28H,1,4,18H2,2H3/b25-19+/t28-/m1/s1.

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

ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).