N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide

C11H9N7O4S2 — CID 3979689

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide (PubChem CID 3979689) has the molecular formula C11H9N7O4S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
• PubChem CID: 3979689
• Molecular Formula: C11H9N7O4S2
• Molecular Weight: 367.37 g/mol
• Exact Mass: 367.02
• IUPAC Name: N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
• SMILES: CSc1nnc(NC(=O)COn2nnc3ccc([N+](=O)[O-])cc32)s1
• InChI: InChI=1S/C11H9N7O4S2/c1-23-11-15-14-10(24-11)12-9(19)5-22-17-8-4-6(18(20)21)2-3-7(8)13-16-17/h2-4H,5H2,1H3,(H,12,14,19)
• InChIKey: UFEBBLDKLOLFFO-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.37
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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 N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?

The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide (CID 3979689) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide.

What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?

The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide is CSc1nnc(NC(=O)COn2nnc3ccc([N+](=O)[O-])cc32)s1.

What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?

The InChIKey is UFEBBLDKLOLFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O4S2/c1-23-11-15-14-10(24-11)12-9(19)5-22-17-8-4-6(18(20)21)2-3-7(8)13-16-17/h2-4H,5H2,1H3,(H,12,14,19).

What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide has a molecular weight of 367.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide is sourced from PubChem (CID 3979689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).