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

C28H21N3O8S — CID 2274143

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

methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2274143) has the molecular formula C28H21N3O8S and a molecular weight of 559.56 g/mol. Its IUPAC name is methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2274143
• Molecular Formula: C28H21N3O8S
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.10
• IUPAC Name: methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C28H21N3O8S/c1-15-24(27(34)37-3)25(17-7-9-20(10-8-17)38-16(2)32)30-26(33)23(40-28(30)29-15)14-21-11-12-22(39-21)18-5-4-6-19(13-18)31(35)36/h4-14,25H,1-3H3/b23-14+/t25-/m1/s1
• InChIKey: CPQKIQGADWPQIP-AQIZGWBQSA-N
• XLogP: 3.50
• TPSA: 143.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2274143) is methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1.

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

The InChIKey is CPQKIQGADWPQIP-AQIZGWBQSA-N. The full InChI is InChI=1S/C28H21N3O8S/c1-15-24(27(34)37-3)25(17-7-9-20(10-8-17)38-16(2)32)30-26(33)23(40-28(30)29-15)14-21-11-12-22(39-21)18-5-4-6-19(13-18)31(35)36/h4-14,25H,1-3H3/b23-14+/t25-/m1/s1.

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

methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2274143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).