ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C41H39N3O9S — CID 126336660

About ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126336660) has the molecular formula C41H39N3O9S and a molecular weight of 749.84 g/mol. Its IUPAC name is ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126336660
• Molecular Formula: C41H39N3O9S
• Molecular Weight: 749.84 g/mol
• Exact Mass: 749.24
• IUPAC Name: ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(OCC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C41H39N3O9S/c1-5-49-33-20-29(18-19-32(33)52-24-27-14-10-8-11-15-27)38-37(40(46)51-7-3)26(4)43-39(45)36(54-41(43)42-38)22-30-21-34(50-6-2)35(23-31(30)44(47)48)53-25-28-16-12-9-13-17-28/h8-23,38H,5-7,24-25H2,1-4H3/b36-22-/t38-/m1/s1
• InChIKey: BBXBWPXPDKVAMY-ZALJDRIPSA-N
• XLogP: 6.77
• TPSA: 140.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.84
LogP ≤ 5	6.77
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,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126336660) is ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(OCC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1.

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

The InChIKey is BBXBWPXPDKVAMY-ZALJDRIPSA-N. The full InChI is InChI=1S/C41H39N3O9S/c1-5-49-33-20-29(18-19-32(33)52-24-27-14-10-8-11-15-27)38-37(40(46)51-7-3)26(4)43-39(45)36(54-41(43)42-38)22-30-21-34(50-6-2)35(23-31(30)44(47)48)53-25-28-16-12-9-13-17-28/h8-23,38H,5-7,24-25H2,1-4H3/b36-22-/t38-/m1/s1.

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

ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 749.84 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126336660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).