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

C32H37N3O5S — CID 126065043

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

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065043) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126065043
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-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)cc3C)c2=O)=N1
• InChI: InChI=1S/C32H37N3O5S/c1-6-10-25-28(31(37)40-7-2)29(24-19-23(38-4)13-14-26(24)39-5)35-30(36)27(41-32(35)33-25)18-21-11-12-22(17-20(21)3)34-15-8-9-16-34/h11-14,17-19,29H,6-10,15-16H2,1-5H3/b27-18-/t29-/m1/s1
• InChIKey: UNOZEMBWUUCUFY-LAUBZIAYSA-N
• XLogP: 4.50
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	4.50
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,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065043) is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-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)cc3C)c2=O)=N1.

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

The InChIKey is UNOZEMBWUUCUFY-LAUBZIAYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-6-10-25-28(31(37)40-7-2)29(24-19-23(38-4)13-14-26(24)39-5)35-30(36)27(41-32(35)33-25)18-21-11-12-22(17-20(21)3)34-15-8-9-16-34/h11-14,17-19,29H,6-10,15-16H2,1-5H3/b27-18-/t29-/m1/s1.

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

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).