N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C16H11BrFN3OS2 — CID 3643794

IUPACN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFN3OS2/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)
InChIKeyUEVPEEHDLTWCMS-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.98
Rot. Bonds5

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 3643794) has the molecular formula C16H11BrFN3OS2 and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID3643794
Molecular FormulaC16H11BrFN3OS2
Molecular Weight424.32 g/mol
Exact Mass422.95
IUPAC NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFN3OS2/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)
InChIKeyUEVPEEHDLTWCMS-UHFFFAOYSA-N
XLogP4.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.98
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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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745385
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 1327207
4-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 3320545
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3448811
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 4390766
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026
N-(5-(3-chlorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 40833444
2-fluoro-N-{5-[(4-fluorobenzyl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 7692920
2-Bromo-N-(5-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16034541

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 3643794) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is UEVPEEHDLTWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3OS2/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 N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 424.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3643794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).