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

C23H21N3O3S2 — CID 2286152

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

ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286152) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2286152
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C23H21N3O3S2/c1-4-29-22(28)19-14(2)25-23-26(20(19)16-7-9-17(30-3)10-8-16)21(27)18(31-23)12-15-6-5-11-24-13-15/h5-13,20H,4H2,1-3H3/b18-12-/t20-/m0/s1
• InChIKey: QCOGWFGAZBELKI-SQWSFHKJSA-N
• XLogP: 2.92
• TPSA: 73.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286152) is ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is QCOGWFGAZBELKI-SQWSFHKJSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-4-29-22(28)19-14(2)25-23-26(20(19)16-7-9-17(30-3)10-8-16)21(27)18(31-23)12-15-6-5-11-24-13-15/h5-13,20H,4H2,1-3H3/b18-12-/t20-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).