ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H22N2O4S2 — CID 2251398

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2251398) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2251398
• Molecular Formula: C23H22N2O4S2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.10
• IUPAC Name: ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C23H22N2O4S2/c1-4-28-16-10-8-15(9-11-16)20-19(22(27)29-5-2)14(3)24-23-25(20)21(26)18(31-23)13-17-7-6-12-30-17/h6-13,20H,4-5H2,1-3H3/b18-13-/t20-/m0/s1
• InChIKey: KBTKERCOHHKHDR-LVSKKATPSA-N
• XLogP: 3.26
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2251398) is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is KBTKERCOHHKHDR-LVSKKATPSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-4-28-16-10-8-15(9-11-16)20-19(22(27)29-5-2)14(3)24-23-25(20)21(26)18(31-23)13-17-7-6-12-30-17/h6-13,20H,4-5H2,1-3H3/b18-13-/t20-/m0/s1.

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2251398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).