ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O5S — CID 2919284

About ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2919284) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2919284
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(OC)cccc1C1C(C(=O)OCC)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21
• InChI: InChI=1S/C26H27N3O5S/c1-5-13-34-23-18(10-7-11-19(23)32-4)22-21(25(31)33-6-2)16(3)28-26-29(22)24(30)20(35-26)14-17-9-8-12-27-15-17/h7-12,14-15,22H,5-6,13H2,1-4H3
• InChIKey: XJGWTARQEVJNIE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 92.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2919284) is ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(OC)cccc1C1C(C(=O)OCC)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21.

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

The InChIKey is XJGWTARQEVJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-13-34-23-18(10-7-11-19(23)32-4)22-21(25(31)33-6-2)16(3)28-26-29(22)24(30)20(35-26)14-17-9-8-12-27-15-17/h7-12,14-15,22H,5-6,13H2,1-4H3.

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

ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2919284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).