N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C18H11ClF4N4O2S2 — CID 5207512

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 5207512) has the molecular formula C18H11ClF4N4O2S2 and a molecular weight of 490.89 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
• PubChem CID: 5207512
• Molecular Formula: C18H11ClF4N4O2S2
• Molecular Weight: 490.89 g/mol
• Exact Mass: 489.99
• IUPAC Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C18H11ClF4N4O2S2/c19-12-6-3-10(18(21,22)23)7-13(12)24-14(28)8-30-17-27-26-16(31-17)25-15(29)9-1-4-11(20)5-2-9/h1-7H,8H2,(H,24,28)(H,25,26,29)
• InChIKey: DEGZKLWNTBVWCW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 5207512) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?

The InChIKey is DEGZKLWNTBVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N4O2S2/c19-12-6-3-10(18(21,22)23)7-13(12)24-14(28)8-30-17-27-26-16(31-17)25-15(29)9-1-4-11(20)5-2-9/h1-7H,8H2,(H,24,28)(H,25,26,29).

What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 490.89 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 5207512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).