5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C25H21FN6O4S — CID 30674911

About 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30674911) has the molecular formula C25H21FN6O4S and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30674911
• Molecular Formula: C25H21FN6O4S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.13
• IUPAC Name: 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C25H21FN6O4S/c26-18-4-1-2-5-19(18)29-11-13-30(14-12-29)21(16-7-9-17(10-8-16)32(34)35)22-24(33)31-25(37-22)27-23(28-31)20-6-3-15-36-20/h1-10,15,21,33H,11-14H2/t21-/m0/s1
• InChIKey: DXQARLOZXYBOTF-NRFANRHFSA-N
• XLogP: 4.72
• TPSA: 113.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30674911) is 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1.

What is the InChIKey of 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is DXQARLOZXYBOTF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21FN6O4S/c26-18-4-1-2-5-19(18)29-11-13-30(14-12-29)21(16-7-9-17(10-8-16)32(34)35)22-24(33)31-25(37-22)27-23(28-31)20-6-3-15-36-20/h1-10,15,21,33H,11-14H2/t21-/m0/s1.

What are the key properties of 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 520.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30674911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).