2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C23H15FN6O3S2 — CID 2378537

About 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2378537) has the molecular formula C23H15FN6O3S2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 2378537
• Molecular Formula: C23H15FN6O3S2
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.06
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C23H15FN6O3S2/c24-15-6-8-16(9-7-15)29-21(14-4-2-1-3-5-14)27-28-23(29)34-13-20(31)26-22-25-18-11-10-17(30(32)33)12-19(18)35-22/h1-12H,13H2,(H,25,26,31)
• InChIKey: OVPSKMKIXFINHF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 2378537) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is OVPSKMKIXFINHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN6O3S2/c24-15-6-8-16(9-7-15)29-21(14-4-2-1-3-5-14)27-28-23(29)34-13-20(31)26-22-25-18-11-10-17(30(32)33)12-19(18)35-22/h1-12H,13H2,(H,25,26,31).

What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 506.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2378537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).