ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O4S — CID 124583256

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124583256) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124583256
• Molecular Formula: C31H28N2O4S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.18
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)c4ccccc4)cc3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H28N2O4S/c1-4-36-30(35)27-20(2)32-31-33(28(27)24-13-9-6-10-14-24)29(34)26(38-31)19-22-15-17-25(18-16-22)37-21(3)23-11-7-5-8-12-23/h5-19,21,28H,4H2,1-3H3/b26-19-/t21-,28-/m1/s1
• InChIKey: JMXWRHDLYUNMAJ-BMWMKVNGSA-N
• XLogP: 4.94
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124583256) is ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)c4ccccc4)cc3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is JMXWRHDLYUNMAJ-BMWMKVNGSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-4-36-30(35)27-20(2)32-31-33(28(27)24-13-9-6-10-14-24)29(34)26(38-31)19-22-15-17-25(18-16-22)37-21(3)23-11-7-5-8-12-23/h5-19,21,28H,4H2,1-3H3/b26-19-/t21-,28-/m1/s1.

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124583256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).