prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H18N2O4S — CID 3796940

About prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3796940) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3796940
• Molecular Formula: C22H18N2O4S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.10
• IUPAC Name: prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C22H18N2O4S/c1-3-11-28-21(26)18-14(2)23-22-24(19(18)15-8-5-4-6-9-15)20(25)17(29-22)13-16-10-7-12-27-16/h3-10,12-13,19H,1,11H2,2H3
• InChIKey: OXPMHEUQTPBPAK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	2.56
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 prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3796940) is prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccccc1.

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

The InChIKey is OXPMHEUQTPBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-3-11-28-21(26)18-14(2)23-22-24(19(18)15-8-5-4-6-9-15)20(25)17(29-22)13-16-10-7-12-27-16/h3-10,12-13,19H,1,11H2,2H3.

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

prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3796940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).