propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H23N3O3S2 — CID 990067

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

propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 990067) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 990067
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccncc4)c(=O)n32)cc1
• InChI: InChI=1S/C24H23N3O3S2/c1-14(2)30-23(29)20-15(3)26-24-27(21(20)17-5-7-18(31-4)8-6-17)22(28)19(32-24)13-16-9-11-25-12-10-16/h5-14,21H,1-4H3/t21-/m1/s1
• InChIKey: MOJNHGUDEFORDH-OAQYLSRUSA-N
• XLogP: 3.30
• TPSA: 73.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 990067) is propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccncc4)c(=O)n32)cc1.

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

The InChIKey is MOJNHGUDEFORDH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-14(2)30-23(29)20-15(3)26-24-27(21(20)17-5-7-18(31-4)8-6-17)22(28)19(32-24)13-16-9-11-25-12-10-16/h5-14,21H,1-4H3/t21-/m1/s1.

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

propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 990067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).