4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H11ClF3N3OS2 — CID 44957610

About 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44957610) has the molecular formula C17H11ClF3N3OS2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44957610
• Molecular Formula: C17H11ClF3N3OS2
• Molecular Weight: 429.88 g/mol
• Exact Mass: 429.00
• IUPAC Name: 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C17H11ClF3N3OS2/c18-13-6-4-11(5-7-13)14(25)22-15-23-24-16(27-15)26-9-10-2-1-3-12(8-10)17(19,20)21/h1-8H,9H2,(H,22,23,25)
• InChIKey: WEPQGTDYBITTOZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.88
LogP ≤ 5	5.75
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'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 44957610) is 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is WEPQGTDYBITTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3OS2/c18-13-6-4-11(5-7-13)14(25)22-15-23-24-16(27-15)26-9-10-2-1-3-12(8-10)17(19,20)21/h1-8H,9H2,(H,22,23,25).

What are the key properties of 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.88 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).