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

C28H28ClN3O3S — CID 126061745

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

ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126061745) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126061745
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28ClN3O3S/c1-4-35-27(34)24-18(3)30-28-32(25(24)19-7-10-21(29)11-8-19)26(33)23(36-28)16-20-9-12-22(15-17(20)2)31-13-5-6-14-31/h7-12,15-16,25H,4-6,13-14H2,1-3H3/b23-16+/t25-/m1/s1
• InChIKey: KYWIIVPESKYSJG-OWXSRONMSA-N
• XLogP: 4.36
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	4.36
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)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126061745) is ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is KYWIIVPESKYSJG-OWXSRONMSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-4-35-27(34)24-18(3)30-28-32(25(24)19-7-10-21(29)11-8-19)26(33)23(36-28)16-20-9-12-22(15-17(20)2)31-13-5-6-14-31/h7-12,15-16,25H,4-6,13-14H2,1-3H3/b23-16+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.07 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).