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

C26H24N4O9S — CID 126168376

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

ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126168376) has the molecular formula C26H24N4O9S and a molecular weight of 568.56 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126168376
• Molecular Formula: C26H24N4O9S
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.13
• IUPAC Name: ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)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/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24N4O9S/c1-6-39-25(32)22-14(3)27-26-28(23(22)15-8-7-13(2)17(9-15)29(33)34)24(31)21(40-26)11-16-10-19(37-4)20(38-5)12-18(16)30(35)36/h7-12,23H,6H2,1-5H3/b21-11+/t23-/m1/s1
• InChIKey: RMPIFPXTJUQREW-YLVTVWEBSA-N
• XLogP: 2.94
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	2.94
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-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126168376) is ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)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/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is RMPIFPXTJUQREW-YLVTVWEBSA-N. The full InChI is InChI=1S/C26H24N4O9S/c1-6-39-25(32)22-14(3)27-26-28(23(22)15-8-7-13(2)17(9-15)29(33)34)24(31)21(40-26)11-16-10-19(37-4)20(38-5)12-18(16)30(35)36/h7-12,23H,6H2,1-5H3/b21-11+/t23-/m1/s1.

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

ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)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 568.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)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 126168376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).