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

C27H26N4O5S — CID 129444028

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

ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444028) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444028
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C27H26N4O5S/c1-3-36-26(33)23-17(2)28-27-30(24(23)18-9-5-4-6-10-18)25(32)22(37-27)16-19-15-20(31(34)35)11-12-21(19)29-13-7-8-14-29/h4-6,9-12,15-16,24H,3,7-8,13-14H2,1-2H3/t24-/m1/s1
• InChIKey: QXOBVYZXWABRFO-XMMPIXPASA-N
• XLogP: 3.31
• TPSA: 107.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.31
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 ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444028) is ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is QXOBVYZXWABRFO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-3-36-26(33)23-17(2)28-27-30(24(23)18-9-5-4-6-10-18)25(32)22(37-27)16-19-15-20(31(34)35)11-12-21(19)29-13-7-8-14-29/h4-6,9-12,15-16,24H,3,7-8,13-14H2,1-2H3/t24-/m1/s1.

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

ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).