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

C32H37N3O4S — CID 126061967

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

ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126061967) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126061967
• Molecular Formula: C32H37N3O4S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1
• InChI: InChI=1S/C32H37N3O4S/c1-5-7-26-28(31(37)39-6-2)29(24-12-10-23(11-13-24)21(3)4)35-30(36)27(40-32(35)33-26)20-22-8-14-25(15-9-22)34-16-18-38-19-17-34/h8-15,20-21,29H,5-7,16-19H2,1-4H3/b27-20+/t29-/m1/s1
• InChIKey: CKVCSQUVWGKYLH-QFFYTCKUSA-N
• XLogP: 4.54
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.54
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)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126061967) is ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1.

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

The InChIKey is CKVCSQUVWGKYLH-QFFYTCKUSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-5-7-26-28(31(37)39-6-2)29(24-12-10-23(11-13-24)21(3)4)35-30(36)27(40-32(35)33-26)20-22-8-14-25(15-9-22)34-16-18-38-19-17-34/h8-15,20-21,29H,5-7,16-19H2,1-4H3/b27-20+/t29-/m1/s1.

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

ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126061967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).