N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C11H6F13N3OS2 — CID 5097188

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 5097188) has the molecular formula C11H6F13N3OS2 and a molecular weight of 507.30 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

• Compound Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
• PubChem CID: 5097188
• Molecular Formula: C11H6F13N3OS2
• Molecular Weight: 507.30 g/mol
• Exact Mass: 506.97
• IUPAC Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
• SMILES: CCSc1nnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
• InChI: InChI=1S/C11H6F13N3OS2/c1-2-29-5-27-26-4(30-5)25-3(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H2,1H3,(H,25,26,28)
• InChIKey: FUMYWSSVIFYOTO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.30
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 5097188) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is CCSc1nnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1.

What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The InChIKey is FUMYWSSVIFYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F13N3OS2/c1-2-29-5-27-26-4(30-5)25-3(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H2,1H3,(H,25,26,28).

What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 507.30 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 5097188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).