4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H11F2N3OS2 — CID 3320547

IUPAC4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
InChIKeyZDYQINDXPNAOKX-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.36
Rot. Bonds5

About 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3320547) has the molecular formula C16H11F2N3OS2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3320547
Molecular FormulaC16H11F2N3OS2
Molecular Weight363.41 g/mol
Exact Mass363.03
IUPAC Name4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
InChIKeyZDYQINDXPNAOKX-UHFFFAOYSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3320547) is 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZDYQINDXPNAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22).
What are the key properties of 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 363.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3320547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).