prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26FN3O3S — CID 42830094

About prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830094) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830094
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)c3ccccc3)N2C1c1ccccc1F
• InChI: InChI=1S/C27H26FN3O3S/c1-4-14-34-26(33)24-18(3)30-27-31(25(24)21-12-8-9-13-22(21)28)20(16-35-27)15-23(32)29-17(2)19-10-6-5-7-11-19/h4-13,16-17,25H,1,14-15H2,2-3H3,(H,29,32)
• InChIKey: XQOOVAUXFUEBNZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830094) is prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)c3ccccc3)N2C1c1ccccc1F.

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

The InChIKey is XQOOVAUXFUEBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-4-14-34-26(33)24-18(3)30-27-31(25(24)21-12-8-9-13-22(21)28)20(16-35-27)15-23(32)29-17(2)19-10-6-5-7-11-19/h4-13,16-17,25H,1,14-15H2,2-3H3,(H,29,32).

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

prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).