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

C16H11F2N3O3S2 — CID 7692920

IUPAC2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F
InChIInChI=1S/C16H11F2N3O3S2/c17-11-7-5-10(6-8-11)9-26(23,24)16-21-20-15(25-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyPTDBTWDGSVZLRV-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.04
Rot. Bonds5

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

2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 7692920) has the molecular formula C16H11F2N3O3S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID7692920
Molecular FormulaC16H11F2N3O3S2
Molecular Weight395.41 g/mol
Exact Mass395.02
IUPAC Name2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F
InChIInChI=1S/C16H11F2N3O3S2/c17-11-7-5-10(6-8-11)9-26(23,24)16-21-20-15(25-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyPTDBTWDGSVZLRV-UHFFFAOYSA-N
XLogP3.04
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Sulfamoyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 394898
Bcr-abl Inhibitor II
CID 3320547
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
4-(difluoromethylsulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2444277
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 7692920) is 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PTDBTWDGSVZLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S2/c17-11-7-5-10(6-8-11)9-26(23,24)16-21-20-15(25-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22).
What are the key properties of 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 395.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 7692920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).