ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35N3O5S — CID 126060884

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126060884) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126060884
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCCC4)cc3)c2=O)=N1
• InChI: InChI=1S/C31H35N3O5S/c1-5-9-24-27(30(36)39-6-2)28(23-19-22(37-3)14-15-25(23)38-4)34-29(35)26(40-31(34)32-24)18-20-10-12-21(13-11-20)33-16-7-8-17-33/h10-15,18-19,28H,5-9,16-17H2,1-4H3/b26-18-/t28-/m0/s1
• InChIKey: ALJWPUUFRUEHNR-OXWVMCNISA-N
• XLogP: 4.20
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126060884) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCCC4)cc3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ALJWPUUFRUEHNR-OXWVMCNISA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-5-9-24-27(30(36)39-6-2)28(23-19-22(37-3)14-15-25(23)38-4)34-29(35)26(40-31(34)32-24)18-20-10-12-21(13-11-20)33-16-7-8-17-33/h10-15,18-19,28H,5-9,16-17H2,1-4H3/b26-18-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126060884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).