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

C21H18N2O3S2 — CID 2554873

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

ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2554873) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2554873
• Molecular Formula: C21H18N2O3S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.08
• IUPAC Name: ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C21H18N2O3S2/c1-3-26-20(25)17-13(2)22-21-23(18(17)15-7-5-4-6-8-15)19(24)16(28-21)11-14-9-10-27-12-14/h4-12,18H,3H2,1-2H3/b16-11+/t18-/m0/s1
• InChIKey: WYEWETMGMCSHKL-FYXHJSOBSA-N
• XLogP: 2.86
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2554873) is ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-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-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is WYEWETMGMCSHKL-FYXHJSOBSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-3-26-20(25)17-13(2)22-21-23(18(17)15-7-5-4-6-8-15)19(24)16(28-21)11-14-9-10-27-12-14/h4-12,18H,3H2,1-2H3/b16-11+/t18-/m0/s1.

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

ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2554873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).