2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C16H10Cl3FN4OS2 — CID 3527865

About 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 3527865) has the molecular formula C16H10Cl3FN4OS2 and a molecular weight of 463.77 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 3527865
• Molecular Formula: C16H10Cl3FN4OS2
• Molecular Weight: 463.77 g/mol
• Exact Mass: 461.93
• IUPAC Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C16H10Cl3FN4OS2/c17-8-5-10(19)13(6-9(8)18)21-14(25)7-26-16-24-23-15(27-16)22-12-4-2-1-3-11(12)20/h1-6H,7H2,(H,21,25)(H,22,23)
• InChIKey: ZKCHTUDWJRRLRW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.77
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 3527865) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is ZKCHTUDWJRRLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3FN4OS2/c17-8-5-10(19)13(6-9(8)18)21-14(25)7-26-16-24-23-15(27-16)22-12-4-2-1-3-11(12)20/h1-6H,7H2,(H,21,25)(H,22,23).

What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 463.77 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 3527865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).