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

C28H25FN2O5S — CID 6118871

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

prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6118871) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6118871
• Molecular Formula: C28H25FN2O5S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.15
• IUPAC Name: prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2C1c1ccc(OCC=C)c(OC)c1
• InChI: InChI=1S/C28H25FN2O5S/c1-5-13-35-21-12-9-19(16-22(21)34-4)25-24(27(33)36-14-6-2)17(3)30-28-31(25)26(32)23(37-28)15-18-7-10-20(29)11-8-18/h5-12,15-16,25H,1-2,13-14H2,3-4H3/b23-15-
• InChIKey: UIQHBKZPNOMWLW-HAHDFKILSA-N
• XLogP: 3.68
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6118871) is prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2C1c1ccc(OCC=C)c(OC)c1.

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

The InChIKey is UIQHBKZPNOMWLW-HAHDFKILSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-5-13-35-21-12-9-19(16-22(21)34-4)25-24(27(33)36-14-6-2)17(3)30-28-31(25)26(32)23(37-28)15-18-7-10-20(29)11-8-18/h5-12,15-16,25H,1-2,13-14H2,3-4H3/b23-15-.

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

prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).