prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22N2O6S — CID 3829794

About prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3829794) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3829794
• Molecular Formula: C24H22N2O6S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.12
• IUPAC Name: prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H22N2O6S/c1-5-10-32-23(28)20-14(2)25-24-26(22(27)19(33-24)13-16-7-6-11-31-16)21(20)15-8-9-17(29-3)18(12-15)30-4/h5-9,11-13,21H,1,10H2,2-4H3
• InChIKey: BQEHJWSGAXKNIF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3829794) is prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BQEHJWSGAXKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-5-10-32-23(28)20-14(2)25-24-26(22(27)19(33-24)13-16-7-6-11-31-16)21(20)15-8-9-17(29-3)18(12-15)30-4/h5-9,11-13,21H,1,10H2,2-4H3.

What are the key properties of prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3829794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).