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

C24H18N4O3S — CID 27879224

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

methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27879224) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 27879224
• Molecular Formula: C24H18N4O3S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.11
• IUPAC Name: methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cnc4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C24H18N4O3S/c1-14-20(23(30)31-2)21(15-8-4-3-5-9-15)28-22(29)19(32-24(28)26-14)12-16-13-25-17-10-6-7-11-18(17)27-16/h3-13,21H,1-2H3/b19-12+/t21-/m1/s1
• InChIKey: LWJQELRPMOIPCL-PRWBYUBPSA-N
• XLogP: 2.35
• TPSA: 86.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27879224) is methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cnc4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is LWJQELRPMOIPCL-PRWBYUBPSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-14-20(23(30)31-2)21(15-8-4-3-5-9-15)28-22(29)19(32-24(28)26-14)12-16-13-25-17-10-6-7-11-18(17)27-16/h3-13,21H,1-2H3/b19-12+/t21-/m1/s1.

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

methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27879224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).