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

C22H20N2O4S2 — CID 5286952

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5286952) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5286952
• Molecular Formula: C22H20N2O4S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.09
• IUPAC Name: ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C22H20N2O4S2/c1-4-28-21(26)18-13(2)23-22-24(19(18)14-7-9-15(27-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12+
• InChIKey: BLDNSYRSCINTMS-SFQUDFHCSA-N
• XLogP: 2.87
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5286952) is ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is BLDNSYRSCINTMS-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-4-28-21(26)18-13(2)23-22-24(19(18)14-7-9-15(27-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12+.

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5286952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).