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

C26H18ClN3O6S — CID 2721479

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2721479) has the molecular formula C26H18ClN3O6S and a molecular weight of 535.97 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2721479
• Molecular Formula: C26H18ClN3O6S
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.06
• IUPAC Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H18ClN3O6S/c1-2-35-25(32)21-22(15-6-4-3-5-7-15)28-26-29(23(21)16-8-10-17(27)11-9-16)24(31)19(37-26)14-18-12-13-20(36-18)30(33)34/h3-14,23H,2H2,1H3/b19-14-/t23-/m1/s1
• InChIKey: DMJPLWKVOHFKPX-SCFJIEIRSA-N
• XLogP: 4.09
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2721479) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is DMJPLWKVOHFKPX-SCFJIEIRSA-N. The full InChI is InChI=1S/C26H18ClN3O6S/c1-2-35-25(32)21-22(15-6-4-3-5-7-15)28-26-29(23(21)16-8-10-17(27)11-9-16)24(31)19(37-26)14-18-12-13-20(36-18)30(33)34/h3-14,23H,2H2,1H3/b19-14-/t23-/m1/s1.

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.97 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2721479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).