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

C20H24N2O5S — CID 3095871

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

ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3095871) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3095871
• Molecular Formula: C20H24N2O5S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.14
• IUPAC Name: ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C20H24N2O5S/c1-6-15-18(23)22-17(12-8-9-13(25-4)14(10-12)26-5)16(19(24)27-7-2)11(3)21-20(22)28-15/h8-10,15,17H,6-7H2,1-5H3
• InChIKey: WPBDZYKXDKRDRA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3095871) is ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is WPBDZYKXDKRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-6-15-18(23)22-17(12-8-9-13(25-4)14(10-12)26-5)16(19(24)27-7-2)11(3)21-20(22)28-15/h8-10,15,17H,6-7H2,1-5H3.

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

ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3095871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).