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

C28H29N3O3S — CID 126064744

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

ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126064744) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126064744
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-4-34-27(33)24-19(3)29-28-31(25(24)21-10-6-5-7-11-21)26(32)23(35-28)17-20-12-13-22(18(2)16-20)30-14-8-9-15-30/h5-7,10-13,16-17,25H,4,8-9,14-15H2,1-3H3/b23-17+/t25-/m1/s1
• InChIKey: MTUOFHZZZYLAHI-LBKCIFGTSA-N
• XLogP: 3.71
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126064744) is ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is MTUOFHZZZYLAHI-LBKCIFGTSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-34-27(33)24-19(3)29-28-31(25(24)21-10-6-5-7-11-21)26(32)23(35-28)17-20-12-13-22(18(2)16-20)30-14-8-9-15-30/h5-7,10-13,16-17,25H,4,8-9,14-15H2,1-3H3/b23-17+/t25-/m1/s1.

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

ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126064744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).