ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H27FN4O5S — CID 4189559

About ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4189559) has the molecular formula C32H27FN4O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4189559
• Molecular Formula: C32H27FN4O5S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.17
• IUPAC Name: ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C32H27FN4O5S/c1-2-42-31(39)27-28(20-8-4-3-5-9-20)34-32-36(29(27)21-10-12-23(33)13-11-21)30(38)26(43-32)19-22-18-24(37(40)41)14-15-25(22)35-16-6-7-17-35/h3-5,8-15,18-19,29H,2,6-7,16-17H2,1H3
• InChIKey: RGDOFVJROYIEQL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	4.58
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 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4189559) is ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2C1c1ccc(F)cc1.

What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RGDOFVJROYIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O5S/c1-2-42-31(39)27-28(20-8-4-3-5-9-20)34-32-36(29(27)21-10-12-23(33)13-11-21)30(38)26(43-32)19-22-18-24(37(40)41)14-15-25(22)35-16-6-7-17-35/h3-5,8-15,18-19,29H,2,6-7,16-17H2,1H3.

What are the key properties of ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-fluorophenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4189559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).