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

C28H29N3O4S — CID 126062104

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

ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126062104) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126062104
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C28H29N3O4S/c1-4-35-27(33)24-18(2)29-28-31(25(24)20-9-13-22(34-3)14-10-20)26(32)23(36-28)17-19-7-11-21(12-8-19)30-15-5-6-16-30/h7-14,17,25H,4-6,15-16H2,1-3H3/b23-17+/t25-/m1/s1
• InChIKey: PIBULCIINAFTOS-LBKCIFGTSA-N
• XLogP: 3.41
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126062104) is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is PIBULCIINAFTOS-LBKCIFGTSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-35-27(33)24-18(2)29-28-31(25(24)20-9-13-22(34-3)14-10-20)26(32)23(36-28)17-19-7-11-21(12-8-19)30-15-5-6-16-30/h7-14,17,25H,4-6,15-16H2,1-3H3/b23-17+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126062104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).