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

C23H21N3O4S — CID 2199441

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

ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2199441) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2199441
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C23H21N3O4S/c1-4-30-22(28)19-14(2)25-23-26(20(19)16-7-5-6-8-17(16)29-3)21(27)18(31-23)13-15-9-11-24-12-10-15/h5-13,20H,4H2,1-3H3/b18-13+/t20-/m0/s1
• InChIKey: RLUVCVKYRFJPNQ-ZPBCLNFZSA-N
• XLogP: 2.20
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2199441) is ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is RLUVCVKYRFJPNQ-ZPBCLNFZSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-4-30-22(28)19-14(2)25-23-26(20(19)16-7-5-6-8-17(16)29-3)21(27)18(31-23)13-15-9-11-24-12-10-15/h5-13,20H,4H2,1-3H3/b18-13+/t20-/m0/s1.

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

ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2199441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).