ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O5S — CID 1018325

About ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1018325) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1018325
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(sc(=Cc3cccnc3)c2=O)=N1
• InChI: InChI=1S/C26H27N3O5S/c1-5-8-19-22(25(31)34-6-2)23(18-14-17(32-3)10-11-20(18)33-4)29-24(30)21(35-26(29)28-19)13-16-9-7-12-27-15-16/h7,9-15,23H,5-6,8H2,1-4H3/t23-/m0/s1
• InChIKey: QYIZPCSLPHDUSP-QHCPKHFHSA-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 (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1018325) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(sc(=Cc3cccnc3)c2=O)=N1.

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

The InChIKey is QYIZPCSLPHDUSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-8-19-22(25(31)34-6-2)23(18-14-17(32-3)10-11-20(18)33-4)29-24(30)21(35-26(29)28-19)13-16-9-7-12-27-15-16/h7,9-15,23H,5-6,8H2,1-4H3/t23-/m0/s1.

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-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 (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1018325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).