ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25ClN2O3S — CID 129444854

About ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444854) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444854
• Molecular Formula: C26H25ClN2O3S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.13
• IUPAC Name: ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H25ClN2O3S/c1-5-32-25(31)22-16(4)28-26-29(23(22)19-8-6-7-9-20(19)27)24(30)21(33-26)14-17-10-12-18(13-11-17)15(2)3/h6-15,23H,5H2,1-4H3/t23-/m0/s1
• InChIKey: WSBFTTGETQBSHE-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444854) is ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WSBFTTGETQBSHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-5-32-25(31)22-16(4)28-26-29(23(22)19-8-6-7-9-20(19)27)24(30)21(33-26)14-17-10-12-18(13-11-17)15(2)3/h6-15,23H,5H2,1-4H3/t23-/m0/s1.

What are the key properties of ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.02 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).