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

C23H21N3O8S — CID 39388465

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

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 39388465) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 39388465
• Molecular Formula: C23H21N3O8S
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.10
• IUPAC Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H21N3O8S/c1-5-33-22(28)19-12(2)24-23-25(20(19)13-6-8-15(31-3)16(10-13)32-4)21(27)17(35-23)11-14-7-9-18(34-14)26(29)30/h6-11,20H,5H2,1-4H3/b17-11-/t20-/m1/s1
• InChIKey: LPOFZFHOQVUWMQ-ZZODWALSSA-N
• XLogP: 2.32
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	2.32
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 39388465) is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is LPOFZFHOQVUWMQ-ZZODWALSSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-5-33-22(28)19-12(2)24-23-25(20(19)13-6-8-15(31-3)16(10-13)32-4)21(27)17(35-23)11-14-7-9-18(34-14)26(29)30/h6-11,20H,5H2,1-4H3/b17-11-/t20-/m1/s1.

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

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 39388465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).