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

C22H18ClN3O3S — CID 2257098

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2257098) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2257098
• Molecular Formula: C22H18ClN3O3S
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.08
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-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(Cl)cc1
• InChI: InChI=1S/C22H18ClN3O3S/c1-3-29-21(28)18-13(2)25-22-26(19(18)15-6-8-16(23)9-7-15)20(27)17(30-22)11-14-5-4-10-24-12-14/h4-12,19H,3H2,1-2H3/b17-11-/t19-/m0/s1
• InChIKey: VWSRTAMLXLLJBF-XGHXRCDJSA-N
• XLogP: 2.85
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2257098) is ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-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)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-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(Cl)cc1.

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

The InChIKey is VWSRTAMLXLLJBF-XGHXRCDJSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-3-29-21(28)18-13(2)25-22-26(19(18)15-6-8-16(23)9-7-15)20(27)17(30-22)11-14-5-4-10-24-12-14/h4-12,19H,3H2,1-2H3/b17-11-/t19-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).