ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H37N3O9S — CID 124600802

About ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600802) has the molecular formula C36H37N3O9S and a molecular weight of 687.77 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600802
• Molecular Formula: C36H37N3O9S
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.23
• IUPAC Name: ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c2=O)=N1
• InChI: InChI=1S/C36H37N3O9S/c1-6-9-27-32(35(41)47-8-3)33(26-20-25(44-4)15-17-28(26)45-5)38-34(40)31(49-36(38)37-27)19-23-12-16-29(30(18-23)46-7-2)48-21-22-10-13-24(14-11-22)39(42)43/h10-20,33H,6-9,21H2,1-5H3/b31-19-/t33-/m1/s1
• InChIKey: UHKRRYAZWPPDRR-UHAPOFRNSA-N
• XLogP: 5.48
• TPSA: 140.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600802) is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c2=O)=N1.

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

The InChIKey is UHKRRYAZWPPDRR-UHAPOFRNSA-N. The full InChI is InChI=1S/C36H37N3O9S/c1-6-9-27-32(35(41)47-8-3)33(26-20-25(44-4)15-17-28(26)45-5)38-34(40)31(49-36(38)37-27)19-23-12-16-29(30(18-23)46-7-2)48-21-22-10-13-24(14-11-22)39(42)43/h10-20,33H,6-9,21H2,1-5H3/b31-19-/t33-/m1/s1.

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

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 687.77 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).