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

C33H30N4O9S — CID 126189045

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

ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126189045) has the molecular formula C33H30N4O9S and a molecular weight of 658.69 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126189045
• Molecular Formula: C33H30N4O9S
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.17
• IUPAC Name: ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H30N4O9S/c1-5-44-27-15-22(10-14-26(27)46-18-21-8-12-24(13-9-21)36(40)41)16-28-31(38)35-30(23-11-7-19(3)25(17-23)37(42)43)29(32(39)45-6-2)20(4)34-33(35)47-28/h7-17,30H,5-6,18H2,1-4H3/b28-16+/t30-/m1/s1
• InChIKey: OGQXVHVWAISDJO-PLMBTIQCSA-N
• XLogP: 4.90
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	4.90
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 (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126189045) is ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is OGQXVHVWAISDJO-PLMBTIQCSA-N. The full InChI is InChI=1S/C33H30N4O9S/c1-5-44-27-15-22(10-14-26(27)46-18-21-8-12-24(13-9-21)36(40)41)16-28-31(38)35-30(23-11-7-19(3)25(17-23)37(42)43)29(32(39)45-6-2)20(4)34-33(35)47-28/h7-17,30H,5-6,18H2,1-4H3/b28-16+/t30-/m1/s1.

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

ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.69 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126189045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).