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

C23H21N3O7S — CID 2254439

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

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2254439) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2254439
• Molecular Formula: C23H21N3O7S
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.11
• IUPAC Name: ethyl (2Z,5R)-5-(4-ethoxyphenyl)-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(OCC)cc1
• InChI: InChI=1S/C23H21N3O7S/c1-4-31-15-8-6-14(7-9-15)20-19(22(28)32-5-2)13(3)24-23-25(20)21(27)17(34-23)12-16-10-11-18(33-16)26(29)30/h6-12,20H,4-5H2,1-3H3/b17-12-/t20-/m1/s1
• InChIKey: QMEADQQQMDXZQM-MJLBXUHQSA-N
• XLogP: 2.70
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2254439) is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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(OCC)cc1.

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

The InChIKey is QMEADQQQMDXZQM-MJLBXUHQSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-4-31-15-8-6-14(7-9-15)20-19(22(28)32-5-2)13(3)24-23-25(20)21(27)17(34-23)12-16-10-11-18(33-16)26(29)30/h6-12,20H,4-5H2,1-3H3/b17-12-/t20-/m1/s1.

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

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-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 483.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-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 2254439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).