ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25N3O4S — CID 2720718

About ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2720718) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2720718
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C25H25N3O4S/c1-5-31-24(30)21-16(4)27-25-28(22(21)18-11-6-7-12-19(18)32-15(2)3)23(29)20(33-25)14-17-10-8-9-13-26-17/h6-15,22H,5H2,1-4H3/b20-14+/t22-/m0/s1
• InChIKey: BOWOXVCGWUSGBL-FGGAIWKESA-N
• XLogP: 2.98
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2720718) is ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccccc1OC(C)C.

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

The InChIKey is BOWOXVCGWUSGBL-FGGAIWKESA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-31-24(30)21-16(4)27-25-28(22(21)18-11-6-7-12-19(18)32-15(2)3)23(29)20(33-25)14-17-10-8-9-13-26-17/h6-15,22H,5H2,1-4H3/b20-14+/t22-/m0/s1.

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

ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2720718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).