methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N4O5S — CID 126054278

About methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054278) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054278
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2=O)=N1
• InChI: InChI=1S/C28H28N4O5S/c1-3-21-24(27(34)37-2)25(18-10-6-4-7-11-18)31-26(33)23(38-28(31)29-21)17-19-16-20(32(35)36)12-13-22(19)30-14-8-5-9-15-30/h4,6-7,10-13,16-17,25H,3,5,8-9,14-15H2,1-2H3/b23-17-/t25-/m1/s1
• InChIKey: VAPWWWJDDQLTNW-IVNHJSRESA-N
• XLogP: 3.70
• TPSA: 107.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054278) is methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2=O)=N1.

What is the InChIKey of methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VAPWWWJDDQLTNW-IVNHJSRESA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-3-21-24(27(34)37-2)25(18-10-6-4-7-11-18)31-26(33)23(38-28(31)29-21)17-19-16-20(32(35)36)12-13-22(19)30-14-8-5-9-15-30/h4,6-7,10-13,16-17,25H,3,5,8-9,14-15H2,1-2H3/b23-17-/t25-/m1/s1.

What are the key properties of methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).